(4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C31H40N4O9S — CID 507495

IUPAC(4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCOc1ccc(CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C31H40N4O9S/c1-18(2)14-23(31(41)35-24(16-45)29(39)32-13-12-19-4-7-21(42-3)8-5-19)34-30(40)22(9-11-27(36)37)33-28(38)20-6-10-25-26(15-20)44-17-43-25/h4-8,10,15,18,22-24,45H,9,11-14,16-17H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)/t22-,23-,24-/m0/s1
InChIKeyHRLUQYOBBFBQFQ-HJOGWXRNSA-N
MW644.75 g/mol
LogP1.69
Rot. Bonds17

About (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 507495) has the molecular formula C31H40N4O9S and a molecular weight of 644.75 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID507495
Molecular FormulaC31H40N4O9S
Molecular Weight644.75 g/mol
Exact Mass644.25
IUPAC Name(4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILESCOc1ccc(CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C31H40N4O9S/c1-18(2)14-23(31(41)35-24(16-45)29(39)32-13-12-19-4-7-21(42-3)8-5-19)34-30(40)22(9-11-27(36)37)33-28(38)20-6-10-25-26(15-20)44-17-43-25/h4-8,10,15,18,22-24,45H,9,11-14,16-17H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)/t22-,23-,24-/m0/s1
InChIKeyHRLUQYOBBFBQFQ-HJOGWXRNSA-N
XLogP1.69
TPSA181.39 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 507495) is (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is COc1ccc(CCNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is HRLUQYOBBFBQFQ-HJOGWXRNSA-N. The full InChI is InChI=1S/C31H40N4O9S/c1-18(2)14-23(31(41)35-24(16-45)29(39)32-13-12-19-4-7-21(42-3)8-5-19)34-30(40)22(9-11-27(36)37)33-28(38)20-6-10-25-26(15-20)44-17-43-25/h4-8,10,15,18,22-24,45H,9,11-14,16-17H2,1-3H3,(H,32,39)(H,33,38)(H,34,40)(H,35,41)(H,36,37)/t22-,23-,24-/m0/s1.
What are the key properties of (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 644.75 g/mol, XLogP of 1.69, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxole-5-carbonylamino)-5-[[(2S)-1-[[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 507495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).