(2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide

C28H38N8O3 — CID 91515470

IUPAC(2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide
SMILESNCCN(C(=O)C[C@@](N)(C(=O)N[C@@H](CCc1ccccc1)C(N)=O)c1cnc2ccccc2c1)C(CN)CN
InChIInChI=1S/C28H38N8O3/c29-12-13-36(22(16-30)17-31)25(37)15-28(33,21-14-20-8-4-5-9-23(20)34-18-21)27(39)35-24(26(32)38)11-10-19-6-2-1-3-7-19/h1-9,14,18,22,24H,10-13,15-17,29-31,33H2,(H2,32,38)(H,35,39)/t24-,28-/m0/s1
InChIKeyCEYKBXQXOXTNMI-CUBQBAPOSA-N
MW534.67 g/mol
LogP-0.54
Rot. Bonds14

About (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide

(2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide (PubChem CID 91515470) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide
PubChem CID91515470
Molecular FormulaC28H38N8O3
Molecular Weight534.67 g/mol
Exact Mass534.31
IUPAC Name(2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide
SMILESNCCN(C(=O)C[C@@](N)(C(=O)N[C@@H](CCc1ccccc1)C(N)=O)c1cnc2ccccc2c1)C(CN)CN
InChIInChI=1S/C28H38N8O3/c29-12-13-36(22(16-30)17-31)25(37)15-28(33,21-14-20-8-4-5-9-23(20)34-18-21)27(39)35-24(26(32)38)11-10-19-6-2-1-3-7-19/h1-9,14,18,22,24H,10-13,15-17,29-31,33H2,(H2,32,38)(H,35,39)/t24-,28-/m0/s1
InChIKeyCEYKBXQXOXTNMI-CUBQBAPOSA-N
XLogP-0.54
TPSA209.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide with MolForge

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-2-quinolin-3-ylpentanediamide
CID 90956896
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
CID 157122766
N,N-bis(2-aminoethyl)-3-[[[(2S)-2-aminopropanoyl]amino]-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]carbamoyl]amino]propanamide
CID 159413130
(2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride
CID 162339320
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
1-[6-amino-4-(2-aminoethyl)-3-oxohexyl]-1-[[(2S)-2-aminopropanoyl]amino]-3-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]urea
CID 160624717
(2S)-2-[[amino-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]-2-oxoethyl]carbamoyl]amino]-4-phenyl-N-quinolin-3-ylbutanamide
CID 69283443
tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
CID 59366753
(2S)-5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]pentanoic acid;quinoline-3-carboxamide
CID 159057017
tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696
CID 70890633
CID 70890633

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide?
The IUPAC name of (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide (CID 91515470) is (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide.
What is the SMILES notation for (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide?
The canonical SMILES for (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide is NCCN(C(=O)C[C@@](N)(C(=O)N[C@@H](CCc1ccccc1)C(N)=O)c1cnc2ccccc2c1)C(CN)CN.
What is the InChIKey of (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide?
The InChIKey is CEYKBXQXOXTNMI-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H38N8O3/c29-12-13-36(22(16-30)17-31)25(37)15-28(33,21-14-20-8-4-5-9-23(20)34-18-21)27(39)35-24(26(32)38)11-10-19-6-2-1-3-7-19/h1-9,14,18,22,24H,10-13,15-17,29-31,33H2,(H2,32,38)(H,35,39)/t24-,28-/m0/s1.
What are the key properties of (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide?
(2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide has a molecular weight of 534.67 g/mol, XLogP of -0.54, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N'-(2-aminoethyl)-N-[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]-N'-(1,3-diaminopropan-2-yl)-2-quinolin-3-ylbutanediamide is sourced from PubChem (CID 91515470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).