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

C32H41N3O9 — CID 25243820

IUPAC(4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic 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)OCc1ccccc1
InChIInChI=1S/C32H41N3O9/c1-19(2)16-25(26(36)18-43-31(41)28-20(3)10-9-11-21(28)4)34-29(39)22(5)33-30(40)24(14-15-27(37)38)35-32(42)44-17-23-12-7-6-8-13-23/h6-13,19,22,24-25H,14-18H2,1-5H3,(H,33,40)(H,34,39)(H,35,42)(H,37,38)/t22-,24-,25-/m0/s1
InChIKeyBDTUWFFDGNBVTD-HVCNVCAESA-N
MW611.69 g/mol
LogP3.22
Rot. Bonds16

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

(4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 25243820) has the molecular formula C32H41N3O9 and a molecular weight of 611.69 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID25243820
Molecular FormulaC32H41N3O9
Molecular Weight611.69 g/mol
Exact Mass611.28
IUPAC Name(4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic 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)OCc1ccccc1
InChIInChI=1S/C32H41N3O9/c1-19(2)16-25(26(36)18-43-31(41)28-20(3)10-9-11-21(28)4)34-29(39)22(5)33-30(40)24(14-15-27(37)38)35-32(42)44-17-23-12-7-6-8-13-23/h6-13,19,22,24-25H,14-18H2,1-5H3,(H,33,40)(H,34,39)(H,35,42)(H,37,38)/t22-,24-,25-/m0/s1
InChIKeyBDTUWFFDGNBVTD-HVCNVCAESA-N
XLogP3.22
TPSA177.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.69
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid 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 (4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 25243820) is (4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic 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)OCc1ccccc1.
What is the InChIKey of (4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is BDTUWFFDGNBVTD-HVCNVCAESA-N. The full InChI is InChI=1S/C32H41N3O9/c1-19(2)16-25(26(36)18-43-31(41)28-20(3)10-9-11-21(28)4)34-29(39)22(5)33-30(40)24(14-15-27(37)38)35-32(42)44-17-23-12-7-6-8-13-23/h6-13,19,22,24-25H,14-18H2,1-5H3,(H,33,40)(H,34,39)(H,35,42)(H,37,38)/t22-,24-,25-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 611.69 g/mol, XLogP of 3.22, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[[(3S)-1-(2,6-dimethylbenzoyl)oxy-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 25243820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).