(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide

C25H31N7O3 — CID 46221696

IUPAC(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
SMILESNCN(CN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H31N7O3/c26-15-32(16-27)23(33)13-20(28)24(34)31-22(11-10-17-6-2-1-3-7-17)25(35)30-19-12-18-8-4-5-9-21(18)29-14-19/h1-9,12,14,20,22H,10-11,13,15-16,26-28H2,(H,30,35)(H,31,34)/t20-,22-/m0/s1
InChIKeyWSCLRMPSFFPKIG-UNMCSNQZSA-N
MW477.57 g/mol
LogP0.67
Rot. Bonds11

About (2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide (PubChem CID 46221696) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
PubChem CID46221696
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
SMILESNCN(CN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H31N7O3/c26-15-32(16-27)23(33)13-20(28)24(34)31-22(11-10-17-6-2-1-3-7-17)25(35)30-19-12-18-8-4-5-9-21(18)29-14-19/h1-9,12,14,20,22H,10-11,13,15-16,26-28H2,(H,30,35)(H,31,34)/t20-,22-/m0/s1
InChIKeyWSCLRMPSFFPKIG-UNMCSNQZSA-N
XLogP0.67
TPSA169.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
(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-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
(2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide
CID 25123870
CID 70890633
CID 70890633
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-quinolin-3-ylbutanamide;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine
CID 143988178
(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 25124519
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
CID 157122766
(2S)-2,5-diamino-N-[(2R)-4-(3-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 24969499
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3,3-diphenyl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
CID 59367256
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
CID 46221699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide (CID 46221696) is (2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide is NCN(CN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide?
The InChIKey is WSCLRMPSFFPKIG-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H31N7O3/c26-15-32(16-27)23(33)13-20(28)24(34)31-22(11-10-17-6-2-1-3-7-17)25(35)30-19-12-18-8-4-5-9-21(18)29-14-19/h1-9,12,14,20,22H,10-11,13,15-16,26-28H2,(H,30,35)(H,31,34)/t20-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide?
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide has a molecular weight of 477.57 g/mol, XLogP of 0.67, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide is sourced from PubChem (CID 46221696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).