N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide

C48H52N6O7 — CID 3005533

IUPACN-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(C)C
InChIInChI=1S/C48H52N6O7/c1-28(2)43(53-45(58)38-26-40(55)33-19-11-13-21-35(33)50-38)47(60)49-32(23-30-15-7-5-8-16-30)25-42(57)37(24-31-17-9-6-10-18-31)52-48(61)44(29(3)4)54-46(59)39-27-41(56)34-20-12-14-22-36(34)51-39/h5-22,26-29,32,37,42-44,57H,23-25H2,1-4H3,(H,49,60)(H,50,55)(H,51,56)(H,52,61)(H,53,58)(H,54,59)/t32-,37-,42+,43+,44+/m0/s1
InChIKeyJFSOOXHFJZSHKQ-KTYMBDTLSA-N
MW824.98 g/mol
LogP4.78
Rot. Bonds17

About N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide

N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide (PubChem CID 3005533) has the molecular formula C48H52N6O7 and a molecular weight of 824.98 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
PubChem CID3005533
Molecular FormulaC48H52N6O7
Molecular Weight824.98 g/mol
Exact Mass824.39
IUPAC NameN-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(C)C
InChIInChI=1S/C48H52N6O7/c1-28(2)43(53-45(58)38-26-40(55)33-19-11-13-21-35(33)50-38)47(60)49-32(23-30-15-7-5-8-16-30)25-42(57)37(24-31-17-9-6-10-18-31)52-48(61)44(29(3)4)54-46(59)39-27-41(56)34-20-12-14-22-36(34)51-39/h5-22,26-29,32,37,42-44,57H,23-25H2,1-4H3,(H,49,60)(H,50,55)(H,51,56)(H,52,61)(H,53,58)(H,54,59)/t32-,37-,42+,43+,44+/m0/s1
InChIKeyJFSOOXHFJZSHKQ-KTYMBDTLSA-N
XLogP4.78
TPSA202.35 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 54.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-1-[[5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide
CID 21148852
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867
(2R)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]propanoic acid
CID 54991567
N-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4838770
(2R)-N-[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 100948701
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655544
[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid
CID 134262506
(2S)-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]pentanoic acid
CID 107564052
5-[[2-[(2,2-diphenylacetyl)amino]-3-methylbutanoyl]amino]-4-hydroxy-6-phenylhexanoic acid
CID 175059949
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
CID 163018212

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide (CID 3005533) is N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide is CC(C)[C@@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(C)C.
What is the InChIKey of N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide?
The InChIKey is JFSOOXHFJZSHKQ-KTYMBDTLSA-N. The full InChI is InChI=1S/C48H52N6O7/c1-28(2)43(53-45(58)38-26-40(55)33-19-11-13-21-35(33)50-38)47(60)49-32(23-30-15-7-5-8-16-30)25-42(57)37(24-31-17-9-6-10-18-31)52-48(61)44(29(3)4)54-46(59)39-27-41(56)34-20-12-14-22-36(34)51-39/h5-22,26-29,32,37,42-44,57H,23-25H2,1-4H3,(H,49,60)(H,50,55)(H,51,56)(H,52,61)(H,53,58)(H,54,59)/t32-,37-,42+,43+,44+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide?
N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide has a molecular weight of 824.98 g/mol, XLogP of 4.78, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[(4-oxo-1H-quinoline-2-carbonyl)amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-oxo-1H-quinoline-2-carboxamide is sourced from PubChem (CID 3005533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).