2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid

C55H60N10O11 — CID 135340934

IUPAC2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cccc(NC(=O)Nc4cccc(C(=O)Nc5cc(C(=O)Nc6cccc(CC(=O)NC(CC(C)C)C(=O)O)c6)n(C)c5)c4)c3)cn2C)c1)C(=O)O
InChIInChI=1S/C55H60N10O11/c1-31(2)19-43(53(72)73)62-47(66)23-33-11-7-15-37(21-33)56-51(70)45-27-41(29-64(45)5)58-49(68)35-13-9-17-39(25-35)60-55(76)61-40-18-10-14-36(26-40)50(69)59-42-28-46(65(6)30-42)52(71)57-38-16-8-12-34(22-38)24-48(67)63-44(54(74)75)20-32(3)4/h7-18,21-22,25-32,43-44H,19-20,23-24H2,1-6H3,(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,62,66)(H,63,67)(H,72,73)(H,74,75)(H2,60,61,76)
InChIKeyCCFNZINCNMXUEW-UHFFFAOYSA-N
MW1037.14 g/mol
LogP7.33
Rot. Bonds22

About 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid

2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 135340934) has the molecular formula C55H60N10O11 and a molecular weight of 1037.14 g/mol. Its IUPAC name is 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid
PubChem CID135340934
Molecular FormulaC55H60N10O11
Molecular Weight1037.14 g/mol
Exact Mass1036.44
IUPAC Name2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cccc(NC(=O)Nc4cccc(C(=O)Nc5cc(C(=O)Nc6cccc(CC(=O)NC(CC(C)C)C(=O)O)c6)n(C)c5)c4)c3)cn2C)c1)C(=O)O
InChIInChI=1S/C55H60N10O11/c1-31(2)19-43(53(72)73)62-47(66)23-33-11-7-15-37(21-33)56-51(70)45-27-41(29-64(45)5)58-49(68)35-13-9-17-39(25-35)60-55(76)61-40-18-10-14-36(26-40)50(69)59-42-28-46(65(6)30-42)52(71)57-38-16-8-12-34(22-38)24-48(67)63-44(54(74)75)20-32(3)4/h7-18,21-22,25-32,43-44H,19-20,23-24H2,1-6H3,(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,62,66)(H,63,67)(H,72,73)(H,74,75)(H2,60,61,76)
InChIKeyCCFNZINCNMXUEW-UHFFFAOYSA-N
XLogP7.33
TPSA300.19 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001037.14
LogP ≤ 57.33
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119364531
dimethyl (2S)-2-[[2-[3-[[1-methyl-4-[(3-nitrobenzoyl)amino]pyrrole-2-carbonyl]amino]phenyl]acetyl]amino]pentanedioate
CID 154032284
(2R)-2-[[3-(furan-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363496
(2R)-2-[(3-ethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976235
(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361436
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288
2-[(3-acetamidophenyl)carbamoylamino]-4-methylpentanoic acid
CID 4909714
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363020
2-[(3-acetyloxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 108865131
4-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120516103
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
N-[4-[bis(2-chloroethyl)amino]phenyl]-1-methyl-4-[[3-[(2-pyridin-4-ylacetyl)amino]benzoyl]amino]pyrrole-2-carboxamide
CID 139702590

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid (CID 135340934) is 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Cc1cccc(NC(=O)c2cc(NC(=O)c3cccc(NC(=O)Nc4cccc(C(=O)Nc5cc(C(=O)Nc6cccc(CC(=O)NC(CC(C)C)C(=O)O)c6)n(C)c5)c4)c3)cn2C)c1)C(=O)O.
What is the InChIKey of 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is CCFNZINCNMXUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60N10O11/c1-31(2)19-43(53(72)73)62-47(66)23-33-11-7-15-37(21-33)56-51(70)45-27-41(29-64(45)5)58-49(68)35-13-9-17-39(25-35)60-55(76)61-40-18-10-14-36(26-40)50(69)59-42-28-46(65(6)30-42)52(71)57-38-16-8-12-34(22-38)24-48(67)63-44(54(74)75)20-32(3)4/h7-18,21-22,25-32,43-44H,19-20,23-24H2,1-6H3,(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,62,66)(H,63,67)(H,72,73)(H,74,75)(H2,60,61,76).
What are the key properties of 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 1037.14 g/mol, XLogP of 7.33, 22 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[[4-[[3-[[3-[[5-[[3-[2-[(1-carboxy-3-methylbutyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 135340934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).