5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid

C33H40N4O7 — CID 118066539

IUPAC5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(O)C(=O)NCC1=CC(C(=O)O)=CCC1
InChIInChI=1S/C33H40N4O7/c1-20(2)27(28(38)32(42)34-19-23-13-10-16-25(17-23)33(43)44)37-29(39)21(3)35-31(41)26(18-22-11-6-4-7-12-22)36-30(40)24-14-8-5-9-15-24/h4-9,11-12,14-17,20-21,26-28,38H,10,13,18-19H2,1-3H3,(H,34,42)(H,35,41)(H,36,40)(H,37,39)(H,43,44)/t21-,26-,27-,28?/m0/s1
InChIKeyPFVCDNABVNUWHQ-BXMVYMASSA-N
MW604.70 g/mol
LogP1.88
Rot. Bonds14

About 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid

5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 118066539) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID118066539
Molecular FormulaC33H40N4O7
Molecular Weight604.70 g/mol
Exact Mass604.29
IUPAC Name5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(O)C(=O)NCC1=CC(C(=O)O)=CCC1
InChIInChI=1S/C33H40N4O7/c1-20(2)27(28(38)32(42)34-19-23-13-10-16-25(17-23)33(43)44)37-29(39)21(3)35-31(41)26(18-22-11-6-4-7-12-22)36-30(40)24-14-8-5-9-15-24/h4-9,11-12,14-17,20-21,26-28,38H,10,13,18-19H2,1-3H3,(H,34,42)(H,35,41)(H,36,40)(H,37,39)(H,43,44)/t21-,26-,27-,28?/m0/s1
InChIKeyPFVCDNABVNUWHQ-BXMVYMASSA-N
XLogP1.88
TPSA173.93 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid with MolForge

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Related Compounds

2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182
N-[1-[[1-[[1-(2,3-dihydro-1H-inden-2-ylamino)-4-methyl-1,2-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 77473228
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 88568383
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
N-[1-[[1-[[3-[4-(dimethylamino)piperidin-1-yl]-2,3-dioxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 77473213

Frequently Asked Questions

What is the IUPAC name of 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid (CID 118066539) is 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid is CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(O)C(=O)NCC1=CC(C(=O)O)=CCC1.
What is the InChIKey of 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is PFVCDNABVNUWHQ-BXMVYMASSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-20(2)27(28(38)32(42)34-19-23-13-10-16-25(17-23)33(43)44)37-29(39)21(3)35-31(41)26(18-22-11-6-4-7-12-22)36-30(40)24-14-8-5-9-15-24/h4-9,11-12,14-17,20-21,26-28,38H,10,13,18-19H2,1-3H3,(H,34,42)(H,35,41)(H,36,40)(H,37,39)(H,43,44)/t21-,26-,27-,28?/m0/s1.
What are the key properties of 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid?
5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 604.70 g/mol, XLogP of 1.88, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3S)-3-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]-2-hydroxy-4-methylpentanoyl]amino]methyl]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 118066539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).