(2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide

C29H41N7O3 — CID 173379998

IUPAC(2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide
SMILESNCCC(N)(CCN)CCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C29H41N7O3/c30-17-15-29(33,16-18-31)14-6-10-22(32)26(37)35-24(13-12-20-7-2-1-3-8-20)27(38)36-25-19-21-9-4-5-11-23(21)34-28(25)39/h1-5,7-9,11,19,22,24H,6,10,12-18,30-33H2,(H,34,39)(H,35,37)(H,36,38)/t22-,24+/m0/s1
InChIKeyXRWIDKGUCUAIHI-LADGPHEKSA-N
MW535.69 g/mol
LogP1.48
Rot. Bonds15

About (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide

(2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide (PubChem CID 173379998) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide.

Molecular Properties

Compound Name(2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide
PubChem CID173379998
Molecular FormulaC29H41N7O3
Molecular Weight535.69 g/mol
Exact Mass535.33
IUPAC Name(2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide
SMILESNCCC(N)(CCN)CCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cc2ccccc2[nH]c1=O
InChIInChI=1S/C29H41N7O3/c30-17-15-29(33,16-18-31)14-6-10-22(32)26(37)35-24(13-12-20-7-2-1-3-8-20)27(38)36-25-19-21-9-4-5-11-23(21)34-28(25)39/h1-5,7-9,11,19,22,24H,6,10,12-18,30-33H2,(H,34,39)(H,35,37)(H,36,38)/t22-,24+/m0/s1
InChIKeyXRWIDKGUCUAIHI-LADGPHEKSA-N
XLogP1.48
TPSA195.14 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 51.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
(2S)-2,5-diamino-N-[(2R)-1-(1,3-benzothiazol-6-ylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
CID 11718825
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
(2R)-2,5-diamino-N-[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]pentanamide
CID 57398373
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide
CID 74389112
(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 25124519
2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-(2,4,5-trichlorophenyl)butanamide
CID 143988185
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
(2S)-8-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenyloctanamide
CID 73354606
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-phenylbutanoyl]amino]hexanoic acid
CID 175695977
(2S)-2-amino-N'-(2-aminoethyl)-N'-(aminomethyl)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-1-ium-3-ylamino)butan-2-yl]pentanediamide;methane;tetrachloride
CID 161313385
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-4-naphthalen-2-yl-1-oxo-1-(2,3,4-trifluoroanilino)butan-2-yl]amino]-5-oxopentyl]-methylazanium
CID 25128986

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide?
The IUPAC name of (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide (CID 173379998) is (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide.
What is the SMILES notation for (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide?
The canonical SMILES for (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide is NCCC(N)(CCN)CCC[C@H](N)C(=O)N[C@H](CCc1ccccc1)C(=O)Nc1cc2ccccc2[nH]c1=O.
What is the InChIKey of (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide?
The InChIKey is XRWIDKGUCUAIHI-LADGPHEKSA-N. The full InChI is InChI=1S/C29H41N7O3/c30-17-15-29(33,16-18-31)14-6-10-22(32)26(37)35-24(13-12-20-7-2-1-3-8-20)27(38)36-25-19-21-9-4-5-11-23(21)34-28(25)39/h1-5,7-9,11,19,22,24H,6,10,12-18,30-33H2,(H,34,39)(H,35,37)(H,36,38)/t22-,24+/m0/s1.
What are the key properties of (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide?
(2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide has a molecular weight of 535.69 g/mol, XLogP of 1.48, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6,8-triamino-6-(2-aminoethyl)-N-[(2R)-1-oxo-1-[(2-oxo-1H-quinolin-3-yl)amino]-4-phenylbutan-2-yl]octanamide is sourced from PubChem (CID 173379998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).