4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid

C32H41N7O7 — CID 163829315

IUPAC4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESCCCCC(NC(=O)C(C)NC(=O)Nc1ccc(C)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C32H41N7O7/c1-4-5-9-24(37-29(43)19(3)35-32(46)36-21-13-11-18(2)12-14-21)30(44)39-26(31(45)38-25(28(33)42)16-27(40)41)15-20-17-34-23-10-7-6-8-22(20)23/h6-8,10-14,17,19,24-26,34H,4-5,9,15-16H2,1-3H3,(H2,33,42)(H,37,43)(H,38,45)(H,39,44)(H,40,41)(H2,35,36,46)
InChIKeyOCHPHAFXPONPFG-UHFFFAOYSA-N
MW635.72 g/mol
LogP1.83
Rot. Bonds16

About 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid

4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 163829315) has the molecular formula C32H41N7O7 and a molecular weight of 635.72 g/mol. Its IUPAC name is 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid
PubChem CID163829315
Molecular FormulaC32H41N7O7
Molecular Weight635.72 g/mol
Exact Mass635.31
IUPAC Name4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid
SMILESCCCCC(NC(=O)C(C)NC(=O)Nc1ccc(C)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(N)=O
InChIInChI=1S/C32H41N7O7/c1-4-5-9-24(37-29(43)19(3)35-32(46)36-21-13-11-18(2)12-14-21)30(44)39-26(31(45)38-25(28(33)42)16-27(40)41)15-20-17-34-23-10-7-6-8-22(20)23/h6-8,10-14,17,19,24-26,34H,4-5,9,15-16H2,1-3H3,(H2,33,42)(H,37,43)(H,38,45)(H,39,44)(H,40,41)(H2,35,36,46)
InChIKeyOCHPHAFXPONPFG-UHFFFAOYSA-N
XLogP1.83
TPSA224.61 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 51.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175884599
3-[2-[[2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoylamino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 72993160
(2S)-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)-N-propan-2-ylpropanamide
CID 110286300
2-[[6-amino-2-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]hexanoyl]amino]butanedioic acid
CID 19942275
2-acetamido-N-[1-[[5-amino-1-[[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 75985667
(3R)-3-acetamido-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 170278600
2-acetamido-N-[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 23276981
(2S)-2-[[(2S)-2-[[(2S)-2-acetamidohexanoyl]amino]propanoyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 11693585
2-[2-(2-acetamidohexanoylamino)propanoylamino]-6-amino-N-[1-[[1-[[1-[[1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 75985666
(2R)-N-[(2R)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
CID 100954446
(4R)-5-[[(2S)-1-[[(2S)-1-[[3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
CID 155550030
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 11083493

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid (CID 163829315) is 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid is CCCCC(NC(=O)C(C)NC(=O)Nc1ccc(C)cc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(N)=O.
What is the InChIKey of 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is OCHPHAFXPONPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O7/c1-4-5-9-24(37-29(43)19(3)35-32(46)36-21-13-11-18(2)12-14-21)30(44)39-26(31(45)38-25(28(33)42)16-27(40)41)15-20-17-34-23-10-7-6-8-22(20)23/h6-8,10-14,17,19,24-26,34H,4-5,9,15-16H2,1-3H3,(H2,33,42)(H,37,43)(H,38,45)(H,39,44)(H,40,41)(H2,35,36,46).
What are the key properties of 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid?
4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 635.72 g/mol, XLogP of 1.83, 16 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[3-(1H-indol-3-yl)-2-[2-[2-[(4-methylphenyl)carbamoylamino]propanoylamino]hexanoylamino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163829315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).