4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C45H64N10O14 — CID 166868308

IUPAC4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc2c(c1)C(C)[C@H](NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N2
InChIInChI=1S/C45H64N10O14/c1-21(2)36(52-40(64)30-10-8-18-54(30)44(68)25(6)48-38(62)23(4)46-32(56)14-16-34(58)59)42(66)50-27-12-13-29-28(20-27)22(3)37(43(67)51-29)53-41(65)31-11-9-19-55(31)45(69)26(7)49-39(63)24(5)47-33(57)15-17-35(60)61/h12-13,20-26,30-31,36-37H,8-11,14-19H2,1-7H3,(H,46,56)(H,47,57)(H,48,62)(H,49,63)(H,50,66)(H,51,67)(H,52,64)(H,53,65)(H,58,59)(H,60,61)/t22?,23-,24-,25-,26-,30?,31?,36?,37-/m0/s1
InChIKeyRAYXWTSWWZMVQW-CKQPSEKASA-N
MW969.06 g/mol
LogP-0.96
Rot. Bonds21

About 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 166868308) has the molecular formula C45H64N10O14 and a molecular weight of 969.06 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID166868308
Molecular FormulaC45H64N10O14
Molecular Weight969.06 g/mol
Exact Mass968.46
IUPAC Name4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc2c(c1)C(C)[C@H](NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N2
InChIInChI=1S/C45H64N10O14/c1-21(2)36(52-40(64)30-10-8-18-54(30)44(68)25(6)48-38(62)23(4)46-32(56)14-16-34(58)59)42(66)50-27-12-13-29-28(20-27)22(3)37(43(67)51-29)53-41(65)31-11-9-19-55(31)45(69)26(7)49-39(63)24(5)47-33(57)15-17-35(60)61/h12-13,20-26,30-31,36-37H,8-11,14-19H2,1-7H3,(H,46,56)(H,47,57)(H,48,62)(H,49,63)(H,50,66)(H,51,67)(H,52,64)(H,53,65)(H,58,59)(H,60,61)/t22?,23-,24-,25-,26-,30?,31?,36?,37-/m0/s1
InChIKeyRAYXWTSWWZMVQW-CKQPSEKASA-N
XLogP-0.96
TPSA348.02 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.06
LogP ≤ 5-0.96
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(2S)-1-[[(2S)-1-[(2S)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 66982961
4-[[1-[2-[[1-(4-nitroanilino)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 78386052
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
4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 155886339
[7-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-oxochromen-4-yl]methylphosphonic acid
CID 167213617
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)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 73348565
4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10459843
4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 142110629
(2S)-1-[(2S)-2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]propanoyl]-N-[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 68564277
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 166868308) is 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)Nc1ccc2c(c1)C(C)[C@H](NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)O)C(=O)N2.
What is the InChIKey of 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is RAYXWTSWWZMVQW-CKQPSEKASA-N. The full InChI is InChI=1S/C45H64N10O14/c1-21(2)36(52-40(64)30-10-8-18-54(30)44(68)25(6)48-38(62)23(4)46-32(56)14-16-34(58)59)42(66)50-27-12-13-29-28(20-27)22(3)37(43(67)51-29)53-41(65)31-11-9-19-55(31)45(69)26(7)49-39(63)24(5)47-33(57)15-17-35(60)61/h12-13,20-26,30-31,36-37H,8-11,14-19H2,1-7H3,(H,46,56)(H,47,57)(H,48,62)(H,49,63)(H,50,66)(H,51,67)(H,52,64)(H,53,65)(H,58,59)(H,60,61)/t22?,23-,24-,25-,26-,30?,31?,36?,37-/m0/s1.
What are the key properties of 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 969.06 g/mol, XLogP of -0.96, 21 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[[(2S)-1-[2-[[(3S)-6-[[2-[[1-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methyl-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166868308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).