(4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid

C35H44N4O9 — CID 25108642

IUPAC(4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid
SMILESCc1cc(=O)oc2cc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C35H44N4O9/c1-20(2)15-27(38-34(45)28(16-21(3)4)39-35(46)47-19-23-9-7-6-8-10-23)33(44)37-26(13-14-30(40)41)32(43)36-24-11-12-25-22(5)17-31(42)48-29(25)18-24/h6-12,17-18,20-21,26-28H,13-16,19H2,1-5H3,(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,40,41)/t26-,27-,28-/m0/s1
InChIKeyFOYHOBVZPWIGJM-KCHLEUMXSA-N
MW664.76 g/mol
LogP4.26
Rot. Bonds16

About (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid (PubChem CID 25108642) has the molecular formula C35H44N4O9 and a molecular weight of 664.76 g/mol. Its IUPAC name is (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid
PubChem CID25108642
Molecular FormulaC35H44N4O9
Molecular Weight664.76 g/mol
Exact Mass664.31
IUPAC Name(4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid
SMILESCc1cc(=O)oc2cc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C35H44N4O9/c1-20(2)15-27(38-34(45)28(16-21(3)4)39-35(46)47-19-23-9-7-6-8-10-23)33(44)37-26(13-14-30(40)41)32(43)36-24-11-12-25-22(5)17-31(42)48-29(25)18-24/h6-12,17-18,20-21,26-28H,13-16,19H2,1-5H3,(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,40,41)/t26-,27-,28-/m0/s1
InChIKeyFOYHOBVZPWIGJM-KCHLEUMXSA-N
XLogP4.26
TPSA193.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.76
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(S)-6-acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-methyl-2-oxo-2H-chromen-7-yl)hexanamide
CID 10460379
Galnon
CID 5311268
(S)-Benzyl (6-acetamido-1-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-1-oxohexan-2-yl)carbamate
CID 10435243
Ac-DEVD-AMC
CID 9896164
N-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-phenylpropanamide
CID 155169563
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-benzylcarbamate
CID 164617990
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(3-acetamidophenyl)methyl]carbamate
CID 164623912
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-(2-phenylethyl)acetamide
CID 164804552
Succinyl-leucyl-leucyl-valyl-tyrosyl-methylcoumarinamide
CID 10234210
Benzyloxycarbonyl-phenylalanylarginine-4-methylcoumaryl-7-amide
CID 125187
ethyl N-[4-[[1-(2-methoxyphenyl)ethylamino]methyl]-2-oxochromen-7-yl]carbamate
CID 4850783
N-[4-[(4-methoxyanilino)methyl]-2-oxochromen-7-yl]acetamide
CID 8896856

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid (CID 25108642) is (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)ccc12.
What is the InChIKey of (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid?
The InChIKey is FOYHOBVZPWIGJM-KCHLEUMXSA-N. The full InChI is InChI=1S/C35H44N4O9/c1-20(2)15-27(38-34(45)28(16-21(3)4)39-35(46)47-19-23-9-7-6-8-10-23)33(44)37-26(13-14-30(40)41)32(43)36-24-11-12-25-22(5)17-31(42)48-29(25)18-24/h6-12,17-18,20-21,26-28H,13-16,19H2,1-5H3,(H,36,43)(H,37,44)(H,38,45)(H,39,46)(H,40,41)/t26-,27-,28-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid has a molecular weight of 664.76 g/mol, XLogP of 4.26, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 25108642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).