(2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide

C51H76N8O9S — CID 157128721

IUPAC(2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide
SMILESCSCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)CC(C)C)C(C)C)CC(C)C)C(C)=O
InChIInChI=1S/C51H76N8O9S/c1-29(2)20-34(14-16-46(52)64)50(67)58-41(23-36-26-54-40-13-11-10-12-38(36)40)44(62)22-32(7)49(66)59-48(31(5)6)43(61)15-17-47(65)56-42(25-37-27-53-28-55-37)45(63)24-35(21-30(3)4)51(68)57-39(33(8)60)18-19-69-9/h10-13,26-32,34-35,39,41-42,48,54H,14-25H2,1-9H3,(H2,52,64)(H,53,55)(H,56,65)(H,57,68)(H,58,67)(H,59,66)/t32-,34-,35-,39+,41+,42+,48+/m1/s1
InChIKeyPADMXJBUMPKEPN-GRVOLDEQSA-N
MW977.28 g/mol
LogP5.11
Rot. Bonds33

About (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide

(2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide (PubChem CID 157128721) has the molecular formula C51H76N8O9S and a molecular weight of 977.28 g/mol. Its IUPAC name is (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide
PubChem CID157128721
Molecular FormulaC51H76N8O9S
Molecular Weight977.28 g/mol
Exact Mass976.55
IUPAC Name(2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide
SMILESCSCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)CC(C)C)C(C)C)CC(C)C)C(C)=O
InChIInChI=1S/C51H76N8O9S/c1-29(2)20-34(14-16-46(52)64)50(67)58-41(23-36-26-54-40-13-11-10-12-38(36)40)44(62)22-32(7)49(66)59-48(31(5)6)43(61)15-17-47(65)56-42(25-37-27-53-28-55-37)45(63)24-35(21-30(3)4)51(68)57-39(33(8)60)18-19-69-9/h10-13,26-32,34-35,39,41-42,48,54H,14-25H2,1-9H3,(H2,52,64)(H,53,55)(H,56,65)(H,57,68)(H,58,67)(H,59,66)/t32-,34-,35-,39+,41+,42+,48+/m1/s1
InChIKeyPADMXJBUMPKEPN-GRVOLDEQSA-N
XLogP5.11
TPSA272.24 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds33
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500977.28
LogP ≤ 55.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide with MolForge

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

Launch Full Analysis

Related Compounds

5-[[6-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid
CID 160935219
2-[6-[3-[[3-[4-[(3R)-6-amino-3-[[(2S,5R)-6-[[(3S)-7-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(4S,7S)-2-methyl-7-(2-methylsulfanylethyl)-5,8-dioxononan-4-yl]amino]-1-oxopropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]carbamoyl]-6-oxohexanoyl]phenyl]-2-oxopropyl]amino]-3-oxopropyl]-6-[bis(carboxymethyl)amino]-4-(carboxymethyl)-1,4-diazepan-1-yl]acetic acid
CID 123137359
(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-3-(1H-imidazol-5-yl)-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
CID 100930504
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18488237
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18237515
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2R)-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 155539559
N-[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[4-[[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]carbamothioylamino]butanoylamino]pentanediamide
CID 75181229
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide
CID 10440942
2-[4-[2-[2-[4-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]ethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 134157223
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 19945453
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
CID 22705965
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanediamide
CID 102446729

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide?
The IUPAC name of (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide (CID 157128721) is (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide.
What is the SMILES notation for (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide?
The canonical SMILES for (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide is CSCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)[C@@H](NC(=O)[C@H](C)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)CC(C)C)C(C)C)CC(C)C)C(C)=O.
What is the InChIKey of (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide?
The InChIKey is PADMXJBUMPKEPN-GRVOLDEQSA-N. The full InChI is InChI=1S/C51H76N8O9S/c1-29(2)20-34(14-16-46(52)64)50(67)58-41(23-36-26-54-40-13-11-10-12-38(36)40)44(62)22-32(7)49(66)59-48(31(5)6)43(61)15-17-47(65)56-42(25-37-27-53-28-55-37)45(63)24-35(21-30(3)4)51(68)57-39(33(8)60)18-19-69-9/h10-13,26-32,34-35,39,41-42,48,54H,14-25H2,1-9H3,(H2,52,64)(H,53,55)(H,56,65)(H,57,68)(H,58,67)(H,59,66)/t32-,34-,35-,39+,41+,42+,48+/m1/s1.
What are the key properties of (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide?
(2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide has a molecular weight of 977.28 g/mol, XLogP of 5.11, 33 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S,5R)-6-[[(3S)-7-[[(2S,5R)-1-(1H-imidazol-5-yl)-7-methyl-5-[[(3S)-1-methylsulfanyl-4-oxopentan-3-yl]carbamoyl]-3-oxooctan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-1-(1H-indol-3-yl)-5-methyl-3,6-dioxohexan-2-yl]-2-(2-methylpropyl)pentanediamide is sourced from PubChem (CID 157128721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).