(4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide

C155H214N8O20 — CID 157289920

IUPAC(4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide
SMILESC[C@H](CCC(=O)NCc1ccc(C(=O)CCc2ccc(C(=O)NO)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)NCc1ccc(C(=O)Cc2ccc(-c3ccccc3)cc2N)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)NCc1ccc(C(=O)Cc2ccccc2N)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)NCc1ccc(C(=O)NO)o1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H58N2O4.C41H56N2O6.C39H54N2O4.C30H46N2O6/c1-28(36-16-17-37-43-38(20-22-45(36,37)3)44(2)21-19-35(48)25-34(44)26-41(43)50)9-18-42(51)47-27-29-10-12-31(13-11-29)40(49)24-33-15-14-32(23-39(33)46)30-7-5-4-6-8-30;1-25(32-14-15-33-38-34(19-21-41(32,33)3)40(2)20-18-31(44)22-30(40)23-36(38)46)4-17-37(47)42-24-27-7-10-28(11-8-27)35(45)16-9-26-5-12-29(13-6-26)39(48)43-49;1-24(8-15-36(45)41-23-25-9-11-26(12-10-25)34(43)20-27-6-4-5-7-33(27)40)30-13-14-31-37-32(17-19-39(30,31)3)38(2)18-16-29(42)21-28(38)22-35(37)44;1-17(4-9-26(35)31-16-20-5-8-25(38-20)28(36)32-37)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(33)14-18(29)15-24(27)34/h4-8,10-15,23,28,34-38,41,43,48,50H,9,16-22,24-27,46H2,1-3H3,(H,47,51);5-8,10-13,25,30-34,36,38,44,46,49H,4,9,14-24H2,1-3H3,(H,42,47)(H,43,48);4-7,9-12,24,28-32,35,37,42,44H,8,13-23,40H2,1-3H3,(H,41,45);5,8,17-19,21-24,27,33-34,37H,4,6-7,9-16H2,1-3H3,(H,31,35)(H,32,36)/t28-,34+,35-,36-,37+,38+,41+,43+,44+,45-;25-,30+,31-,32-,33+,34+,36+,38+,40+,41-;24-,28+,29-,30-,31+,32+,35+,37+,38+,39-;17-,18+,19-,21-,22+,23+,24+,27+,29+,30-/m1111/s1
InChIKeyBARHSWYOTQNUQO-BNXUOTJMSA-N
MW2509.45 g/mol
LogP26.17
Rot. Bonds37

About (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide

(4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide (PubChem CID 157289920) has the molecular formula C155H214N8O20 and a molecular weight of 2509.45 g/mol. Its IUPAC name is (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name(4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide
PubChem CID157289920
Molecular FormulaC155H214N8O20
Molecular Weight2509.45 g/mol
Exact Mass2507.60
IUPAC Name(4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide
SMILESC[C@H](CCC(=O)NCc1ccc(C(=O)CCc2ccc(C(=O)NO)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)NCc1ccc(C(=O)Cc2ccc(-c3ccccc3)cc2N)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)NCc1ccc(C(=O)Cc2ccccc2N)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)NCc1ccc(C(=O)NO)o1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C45H58N2O4.C41H56N2O6.C39H54N2O4.C30H46N2O6/c1-28(36-16-17-37-43-38(20-22-45(36,37)3)44(2)21-19-35(48)25-34(44)26-41(43)50)9-18-42(51)47-27-29-10-12-31(13-11-29)40(49)24-33-15-14-32(23-39(33)46)30-7-5-4-6-8-30;1-25(32-14-15-33-38-34(19-21-41(32,33)3)40(2)20-18-31(44)22-30(40)23-36(38)46)4-17-37(47)42-24-27-7-10-28(11-8-27)35(45)16-9-26-5-12-29(13-6-26)39(48)43-49;1-24(8-15-36(45)41-23-25-9-11-26(12-10-25)34(43)20-27-6-4-5-7-33(27)40)30-13-14-31-37-32(17-19-39(30,31)3)38(2)18-16-29(42)21-28(38)22-35(37)44;1-17(4-9-26(35)31-16-20-5-8-25(38-20)28(36)32-37)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(33)14-18(29)15-24(27)34/h4-8,10-15,23,28,34-38,41,43,48,50H,9,16-22,24-27,46H2,1-3H3,(H,47,51);5-8,10-13,25,30-34,36,38,44,46,49H,4,9,14-24H2,1-3H3,(H,42,47)(H,43,48);4-7,9-12,24,28-32,35,37,42,44H,8,13-23,40H2,1-3H3,(H,41,45);5,8,17-19,21-24,27,33-34,37H,4,6-7,9-16H2,1-3H3,(H,31,35)(H,32,36)/t28-,34+,35-,36-,37+,38+,41+,43+,44+,45-;25-,30+,31-,32-,33+,34+,36+,38+,40+,41-;24-,28+,29-,30-,31+,32+,35+,37+,38+,39-;17-,18+,19-,21-,22+,23+,24+,27+,29+,30-/m1111/s1
InChIKeyBARHSWYOTQNUQO-BNXUOTJMSA-N
XLogP26.17
TPSA493.29 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds37
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002509.45
LogP ≤ 526.17
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide?
The IUPAC name of (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide (CID 157289920) is (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide.
What is the SMILES notation for (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide?
The canonical SMILES for (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide is C[C@H](CCC(=O)NCc1ccc(C(=O)CCc2ccc(C(=O)NO)cc2)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)NCc1ccc(C(=O)Cc2ccc(-c3ccccc3)cc2N)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)NCc1ccc(C(=O)Cc2ccccc2N)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC(=O)NCc1ccc(C(=O)NO)o1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide?
The InChIKey is BARHSWYOTQNUQO-BNXUOTJMSA-N. The full InChI is InChI=1S/C45H58N2O4.C41H56N2O6.C39H54N2O4.C30H46N2O6/c1-28(36-16-17-37-43-38(20-22-45(36,37)3)44(2)21-19-35(48)25-34(44)26-41(43)50)9-18-42(51)47-27-29-10-12-31(13-11-29)40(49)24-33-15-14-32(23-39(33)46)30-7-5-4-6-8-30;1-25(32-14-15-33-38-34(19-21-41(32,33)3)40(2)20-18-31(44)22-30(40)23-36(38)46)4-17-37(47)42-24-27-7-10-28(11-8-27)35(45)16-9-26-5-12-29(13-6-26)39(48)43-49;1-24(8-15-36(45)41-23-25-9-11-26(12-10-25)34(43)20-27-6-4-5-7-33(27)40)30-13-14-31-37-32(17-19-39(30,31)3)38(2)18-16-29(42)21-28(38)22-35(37)44;1-17(4-9-26(35)31-16-20-5-8-25(38-20)28(36)32-37)21-6-7-22-27-23(11-13-30(21,22)3)29(2)12-10-19(33)14-18(29)15-24(27)34/h4-8,10-15,23,28,34-38,41,43,48,50H,9,16-22,24-27,46H2,1-3H3,(H,47,51);5-8,10-13,25,30-34,36,38,44,46,49H,4,9,14-24H2,1-3H3,(H,42,47)(H,43,48);4-7,9-12,24,28-32,35,37,42,44H,8,13-23,40H2,1-3H3,(H,41,45);5,8,17-19,21-24,27,33-34,37H,4,6-7,9-16H2,1-3H3,(H,31,35)(H,32,36)/t28-,34+,35-,36-,37+,38+,41+,43+,44+,45-;25-,30+,31-,32-,33+,34+,36+,38+,40+,41-;24-,28+,29-,30-,31+,32+,35+,37+,38+,39-;17-,18+,19-,21-,22+,23+,24+,27+,29+,30-/m1111/s1.
What are the key properties of (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide?
(4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide has a molecular weight of 2509.45 g/mol, XLogP of 26.17, 37 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;(4R)-N-[[4-[2-(2-amino-4-phenylphenyl)acetyl]phenyl]methyl]-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide;5-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]-N-hydroxyfuran-2-carboxamide;4-[3-[4-[[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]phenyl]-3-oxopropyl]-N-hydroxybenzamide is sourced from PubChem (CID 157289920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).