(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide

C25H38N8O3 — CID 46221699

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CC1CCNCC1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H38N8O3/c26-7-11-33(12-8-27)23(34)15-20(28)24(35)32-22(13-17-5-9-29-10-6-17)25(36)31-19-14-18-3-1-2-4-21(18)30-16-19/h1-4,14,16-17,20,22,29H,5-13,15,26-28H2,(H,31,36)(H,32,35)/t20-,22-/m0/s1
InChIKeyIRPXPUPBWCBPPO-UNMCSNQZSA-N
MW498.63 g/mol
LogP-0.49
Rot. Bonds12

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide (PubChem CID 46221699) has the molecular formula C25H38N8O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
PubChem CID46221699
Molecular FormulaC25H38N8O3
Molecular Weight498.63 g/mol
Exact Mass498.31
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CC1CCNCC1)C(=O)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H38N8O3/c26-7-11-33(12-8-27)23(34)15-20(28)24(35)32-22(13-17-5-9-29-10-6-17)25(36)31-19-14-18-3-1-2-4-21(18)30-16-19/h1-4,14,16-17,20,22,29H,5-13,15,26-28H2,(H,31,36)(H,32,35)/t20-,22-/m0/s1
InChIKeyIRPXPUPBWCBPPO-UNMCSNQZSA-N
XLogP-0.49
TPSA181.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide with MolForge

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Related Compounds

(2S)-2-amino-N'-(2-aminoethyl)-N-[(1S)-1-cyclohexyl-2-oxo-2-(quinolin-3-ylamino)ethyl]-N'-propylbutanediamide
CID 143988580
(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(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-3-piperidin-1-yl-1-(quinolin-3-ylamino)propan-2-yl]pentanediamide
CID 59367048
(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-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
CID 157122766
2-amino-N',N'-bis(2-aminoethyl)-N-[2-methyl-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 91487718
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(hydroxymethylimino)-3-oxo-3-(quinolin-3-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]butanediamide
CID 91441174
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
tert-butyl 4-[(2S)-2-[[(2S)-4-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-oxo-3-(quinolin-3-ylamino)propyl]piperidine-1-carboxylate
CID 59367328
(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
(2S)-N'-(2-aminoethyl)-2-methyl-N-[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-N'-propylbutanediamide
CID 143988382

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?
The IUPAC name of (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) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CC1CCNCC1)C(=O)Nc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?
The InChIKey is IRPXPUPBWCBPPO-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H38N8O3/c26-7-11-33(12-8-27)23(34)15-20(28)24(35)32-22(13-17-5-9-29-10-6-17)25(36)31-19-14-18-3-1-2-4-21(18)30-16-19/h1-4,14,16-17,20,22,29H,5-13,15,26-28H2,(H,31,36)(H,32,35)/t20-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide has a molecular weight of 498.63 g/mol, XLogP of -0.49, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(quinolin-3-ylamino)propan-2-yl]butanediamide is sourced from PubChem (CID 46221699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).