4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid

C34H44N6O10 — CID 129392646

IUPAC4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C34H44N6O10/c1-19(2)14-23(38-34(49)25-7-5-13-40(25)28(42)17-35-27(41)10-11-30(44)45)32(47)36-18-29(43)39-12-4-6-24(39)33(48)37-21-8-9-22-20(3)15-31(46)50-26(22)16-21/h8-9,15-16,19,23-25H,4-7,10-14,17-18H2,1-3H3,(H,35,41)(H,36,47)(H,37,48)(H,38,49)(H,44,45)/t23-,24+,25+/m1/s1
InChIKeyRPHBOWQMQBFJME-DSITVLBTSA-N
MW696.76 g/mol
LogP0.65
Rot. Bonds14

About 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid

4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 129392646) has the molecular formula C34H44N6O10 and a molecular weight of 696.76 g/mol. Its IUPAC name is 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID129392646
Molecular FormulaC34H44N6O10
Molecular Weight696.76 g/mol
Exact Mass696.31
IUPAC Name4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)CCC(=O)O)ccc12
InChIInChI=1S/C34H44N6O10/c1-19(2)14-23(38-34(49)25-7-5-13-40(25)28(42)17-35-27(41)10-11-30(44)45)32(47)36-18-29(43)39-12-4-6-24(39)33(48)37-21-8-9-22-20(3)15-31(46)50-26(22)16-21/h8-9,15-16,19,23-25H,4-7,10-14,17-18H2,1-3H3,(H,35,41)(H,36,47)(H,37,48)(H,38,49)(H,44,45)/t23-,24+,25+/m1/s1
InChIKeyRPHBOWQMQBFJME-DSITVLBTSA-N
XLogP0.65
TPSA224.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.76
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide
CID 56845687
1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 155890969
4-[[(2S)-1-[[(2R)-1-[(2S)-2-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 125032891
(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrrolidine-2-carboxamide
CID 87814749
4-[[2-[(2S)-2-[[(2S)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(naphthalen-2-ylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 150488033
(3R)-3-(3-carboxypropanoylamino)-4-[(4-methyl-2-oxochromen-7-yl)amino]-4-oxobutanoic acid
CID 102186404
N-(4-methyl-2-oxochromen-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093540
(2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 87510071
2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 46909056
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-amino-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 88863807
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-3-methyl-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15021805
(2S)-1-[(2S)-2-acetamido-5-amino-5-oxopentanoyl]-N-[(2S)-6-amino-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-6-(tetradecanoylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
CID 132916904

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 129392646) is 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid is Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)CCC(=O)O)ccc12.
What is the InChIKey of 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is RPHBOWQMQBFJME-DSITVLBTSA-N. The full InChI is InChI=1S/C34H44N6O10/c1-19(2)14-23(38-34(49)25-7-5-13-40(25)28(42)17-35-27(41)10-11-30(44)45)32(47)36-18-29(43)39-12-4-6-24(39)33(48)37-21-8-9-22-20(3)15-31(46)50-26(22)16-21/h8-9,15-16,19,23-25H,4-7,10-14,17-18H2,1-3H3,(H,35,41)(H,36,47)(H,37,48)(H,38,49)(H,44,45)/t23-,24+,25+/m1/s1.
What are the key properties of 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid?
4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 696.76 g/mol, XLogP of 0.65, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S)-2-[[(2R)-4-methyl-1-[[2-[(2S)-2-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129392646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).