6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide

C68H112N6O10 — CID 73345860

IUPAC6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide
SMILESC[C@H](CCC(=O)NC(CCCCN)C(=O)NCc1ccc(CNC(=O)C(CCCCN)NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)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]3C[C@H](O)[C@]12C
InChIInChI=1S/C68H112N6O10/c1-39(47-19-21-49-61-51(35-57(79)67(47,49)5)65(3)27-25-45(75)31-43(65)33-55(61)77)13-23-59(81)73-53(11-7-9-29-69)63(83)71-37-41-15-17-42(18-16-41)38-72-64(84)54(12-8-10-30-70)74-60(82)24-14-40(2)48-20-22-50-62-52(36-58(80)68(48,50)6)66(4)28-26-46(76)32-44(66)34-56(62)78/h15-18,39-40,43-58,61-62,75-80H,7-14,19-38,69-70H2,1-6H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t39-,40-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53?,54?,55-,56-,57+,58+,61+,62+,65+,66+,67-,68-/m1/s1
InChIKeyPYOMVIMGXORSFY-GXJUJDMLSA-N
MW1173.68 g/mol
LogP6.90
Rot. Bonds24

About 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide

6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide (PubChem CID 73345860) has the molecular formula C68H112N6O10 and a molecular weight of 1173.68 g/mol. Its IUPAC name is 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide.

Molecular Properties

Compound Name6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide
PubChem CID73345860
Molecular FormulaC68H112N6O10
Molecular Weight1173.68 g/mol
Exact Mass1172.84
IUPAC Name6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide
SMILESC[C@H](CCC(=O)NC(CCCCN)C(=O)NCc1ccc(CNC(=O)C(CCCCN)NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)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]3C[C@H](O)[C@]12C
InChIInChI=1S/C68H112N6O10/c1-39(47-19-21-49-61-51(35-57(79)67(47,49)5)65(3)27-25-45(75)31-43(65)33-55(61)77)13-23-59(81)73-53(11-7-9-29-69)63(83)71-37-41-15-17-42(18-16-41)38-72-64(84)54(12-8-10-30-70)74-60(82)24-14-40(2)48-20-22-50-62-52(36-58(80)68(48,50)6)66(4)28-26-46(76)32-44(66)34-56(62)78/h15-18,39-40,43-58,61-62,75-80H,7-14,19-38,69-70H2,1-6H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t39-,40-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53?,54?,55-,56-,57+,58+,61+,62+,65+,66+,67-,68-/m1/s1
InChIKeyPYOMVIMGXORSFY-GXJUJDMLSA-N
XLogP6.90
TPSA289.82 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.68
LogP ≤ 56.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide?
The IUPAC name of 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide (CID 73345860) is 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide.
What is the SMILES notation for 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide?
The canonical SMILES for 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide is C[C@H](CCC(=O)NC(CCCCN)C(=O)NCc1ccc(CNC(=O)C(CCCCN)NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)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]3C[C@H](O)[C@]12C.
What is the InChIKey of 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide?
The InChIKey is PYOMVIMGXORSFY-GXJUJDMLSA-N. The full InChI is InChI=1S/C68H112N6O10/c1-39(47-19-21-49-61-51(35-57(79)67(47,49)5)65(3)27-25-45(75)31-43(65)33-55(61)77)13-23-59(81)73-53(11-7-9-29-69)63(83)71-37-41-15-17-42(18-16-41)38-72-64(84)54(12-8-10-30-70)74-60(82)24-14-40(2)48-20-22-50-62-52(36-58(80)68(48,50)6)66(4)28-26-46(76)32-44(66)34-56(62)78/h15-18,39-40,43-58,61-62,75-80H,7-14,19-38,69-70H2,1-6H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t39-,40-,43+,44+,45-,46-,47-,48-,49+,50+,51+,52+,53?,54?,55-,56-,57+,58+,61+,62+,65+,66+,67-,68-/m1/s1.
What are the key properties of 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide?
6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide has a molecular weight of 1173.68 g/mol, XLogP of 6.90, 24 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[[4-[[[6-amino-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanoyl]amino]methyl]phenyl]methyl]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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]hexanamide is sourced from PubChem (CID 73345860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).