(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide

C70H110N9O7P — CID 159163316

IUPAC(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide
SMILESCCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(C)C)C(C)C)cc1.CCc1ccc(NC(=O)[C@H](CCCCNP)CC(=O)[C@H](Cc2ccccc2)NC(C)C)cc1.CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)C)C(C)C)cc1
InChIInChI=1S/C27H40N3O2P.C23H38N4O3.C20H32N2O2/c1-4-21-13-15-24(16-14-21)30-27(32)23(12-8-9-17-28-33)19-26(31)25(29-20(2)3)18-22-10-6-5-7-11-22;1-6-17-9-11-19(12-10-17)27-22(29)18(8-7-13-25-23(24)30)14-20(28)21(15(2)3)26-16(4)5;1-7-16-8-10-17(11-9-16)22-20(24)15(6)12-18(23)19(13(2)3)21-14(4)5/h5-7,10-11,13-16,20,23,25,28-29H,4,8-9,12,17-19,33H2,1-3H3,(H,30,32);9-12,15-16,18,21,26H,6-8,13-14H2,1-5H3,(H,27,29)(H3,24,25,30);8-11,13-15,19,21H,7,12H2,1-6H3,(H,22,24)/t23-,25+;18-,21+;15-,19+/m111/s1
InChIKeyKKTOLSMVBMCQQV-RGXWQJDMSA-N
MW1220.68 g/mol
LogP11.96
Rot. Bonds37

About (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide

(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide (PubChem CID 159163316) has the molecular formula C70H110N9O7P and a molecular weight of 1220.68 g/mol. Its IUPAC name is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide.

Molecular Properties

Compound Name(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide
PubChem CID159163316
Molecular FormulaC70H110N9O7P
Molecular Weight1220.68 g/mol
Exact Mass1219.83
IUPAC Name(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide
SMILESCCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(C)C)C(C)C)cc1.CCc1ccc(NC(=O)[C@H](CCCCNP)CC(=O)[C@H](Cc2ccccc2)NC(C)C)cc1.CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)C)C(C)C)cc1
InChIInChI=1S/C27H40N3O2P.C23H38N4O3.C20H32N2O2/c1-4-21-13-15-24(16-14-21)30-27(32)23(12-8-9-17-28-33)19-26(31)25(29-20(2)3)18-22-10-6-5-7-11-22;1-6-17-9-11-19(12-10-17)27-22(29)18(8-7-13-25-23(24)30)14-20(28)21(15(2)3)26-16(4)5;1-7-16-8-10-17(11-9-16)22-20(24)15(6)12-18(23)19(13(2)3)21-14(4)5/h5-7,10-11,13-16,20,23,25,28-29H,4,8-9,12,17-19,33H2,1-3H3,(H,30,32);9-12,15-16,18,21,26H,6-8,13-14H2,1-5H3,(H,27,29)(H3,24,25,30);8-11,13-15,19,21H,7,12H2,1-6H3,(H,22,24)/t23-,25+;18-,21+;15-,19+/m111/s1
InChIKeyKKTOLSMVBMCQQV-RGXWQJDMSA-N
XLogP11.96
TPSA241.75 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001220.68
LogP ≤ 511.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide with MolForge

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Related Compounds

(2R)-5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide;(2R)-5-(tert-butylamino)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxoheptanamide;tungsten;bis(yttrium)
CID 159679220
(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 158648208
[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate
CID 148651782
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
(4R,7S)-4-[3-(1-aminoethenylamino)propyl]-8-hydroxy-2-methyl-7-(propan-2-ylamino)nonane-3,6-dione;methane;(2S,5R)-7-methyl-5-pentyl-1-phenyl-2-(propan-2-ylamino)octane-3,6-dione
CID 167700638
[4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158518207
[4-[[5-(tert-butylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 148861047
[4-[[(2R,5S)-5-[[(2R)-6-(tert-butylamino)-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147351584
[4-[[(2R)-2-[3-(carbamoylamino)propyl]-5-(2,2-dimethylpropanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 165088520
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide?
The IUPAC name of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide (CID 159163316) is (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide.
What is the SMILES notation for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide?
The canonical SMILES for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide is CCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(C)C)C(C)C)cc1.CCc1ccc(NC(=O)[C@H](CCCCNP)CC(=O)[C@H](Cc2ccccc2)NC(C)C)cc1.CCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(C)C)C(C)C)cc1.
What is the InChIKey of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide?
The InChIKey is KKTOLSMVBMCQQV-RGXWQJDMSA-N. The full InChI is InChI=1S/C27H40N3O2P.C23H38N4O3.C20H32N2O2/c1-4-21-13-15-24(16-14-21)30-27(32)23(12-8-9-17-28-33)19-26(31)25(29-20(2)3)18-22-10-6-5-7-11-22;1-6-17-9-11-19(12-10-17)27-22(29)18(8-7-13-25-23(24)30)14-20(28)21(15(2)3)26-16(4)5;1-7-16-8-10-17(11-9-16)22-20(24)15(6)12-18(23)19(13(2)3)21-14(4)5/h5-7,10-11,13-16,20,23,25,28-29H,4,8-9,12,17-19,33H2,1-3H3,(H,30,32);9-12,15-16,18,21,26H,6-8,13-14H2,1-5H3,(H,27,29)(H3,24,25,30);8-11,13-15,19,21H,7,12H2,1-6H3,(H,22,24)/t23-,25+;18-,21+;15-,19+/m111/s1.
What are the key properties of (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide?
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide has a molecular weight of 1220.68 g/mol, XLogP of 11.96, 37 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-2,6-dimethyl-4-oxo-5-(propan-2-ylamino)heptanamide;(2R,5S)-N-(4-ethylphenyl)-4-oxo-6-phenyl-2-[4-(phosphanylamino)butyl]-5-(propan-2-ylamino)hexanamide is sourced from PubChem (CID 159163316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).