(4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C38H53N5O10 — CID 25243821

IUPAC(4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H53N5O10/c1-23(2)20-30(31(44)22-52-37(50)33-24(3)12-11-13-25(33)4)42-34(47)26(5)40-35(48)29(17-18-32(45)46)41-36(49)28(16-9-10-19-39)43-38(51)53-21-27-14-7-6-8-15-27/h6-8,11-15,23,26,28-30H,9-10,16-22,39H2,1-5H3,(H,40,48)(H,41,49)(H,42,47)(H,43,51)(H,45,46)/t26-,28-,29-,30-/m0/s1
InChIKeyCOFCEFPKUHNRLY-SYKYGTKKSA-N
MW739.87 g/mol
LogP2.84
Rot. Bonds22

About (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 25243821) has the molecular formula C38H53N5O10 and a molecular weight of 739.87 g/mol. Its IUPAC name is (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID25243821
Molecular FormulaC38H53N5O10
Molecular Weight739.87 g/mol
Exact Mass739.38
IUPAC Name(4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H53N5O10/c1-23(2)20-30(31(44)22-52-37(50)33-24(3)12-11-13-25(33)4)42-34(47)26(5)40-35(48)29(17-18-32(45)46)41-36(49)28(16-9-10-19-39)43-38(51)53-21-27-14-7-6-8-15-27/h6-8,11-15,23,26,28-30H,9-10,16-22,39H2,1-5H3,(H,40,48)(H,41,49)(H,42,47)(H,43,51)(H,45,46)/t26-,28-,29-,30-/m0/s1
InChIKeyCOFCEFPKUHNRLY-SYKYGTKKSA-N
XLogP2.84
TPSA232.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.87
LogP ≤ 52.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 25243821) is (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.
What is the InChIKey of (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is COFCEFPKUHNRLY-SYKYGTKKSA-N. The full InChI is InChI=1S/C38H53N5O10/c1-23(2)20-30(31(44)22-52-37(50)33-24(3)12-11-13-25(33)4)42-34(47)26(5)40-35(48)29(17-18-32(45)46)41-36(49)28(16-9-10-19-39)43-38(51)53-21-27-14-7-6-8-15-27/h6-8,11-15,23,26,28-30H,9-10,16-22,39H2,1-5H3,(H,40,48)(H,41,49)(H,42,47)(H,43,51)(H,45,46)/t26-,28-,29-,30-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 739.87 g/mol, XLogP of 2.84, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 25243821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).