(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide

C28H36N6O3 — CID 157122766

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C28H36N6O3/c29-12-14-34(15-13-30)27(36)18-23(31)28(37)33-25(11-10-20-6-2-1-3-7-20)26(35)17-21-16-22-8-4-5-9-24(22)32-19-21/h1-9,16,19,23,25H,10-15,17-18,29-31H2,(H,33,37)/t23-,25-/m0/s1
InChIKeyVOOMPYRTAYKDDB-ZCYQVOJMSA-N
MW504.64 g/mol
LogP0.93
Rot. Bonds14

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide (PubChem CID 157122766) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
PubChem CID157122766
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
SMILESNCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1
InChIInChI=1S/C28H36N6O3/c29-12-14-34(15-13-30)27(36)18-23(31)28(37)33-25(11-10-20-6-2-1-3-7-20)26(35)17-21-16-22-8-4-5-9-24(22)32-19-21/h1-9,16,19,23,25H,10-15,17-18,29-31H2,(H,33,37)/t23-,25-/m0/s1
InChIKeyVOOMPYRTAYKDDB-ZCYQVOJMSA-N
XLogP0.93
TPSA157.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 159382363
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
CID 59367339
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-4-[2,2-bis(2-aminoethyl)hydrazinyl]-4-oxo-N-[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]butanamide;(2S)-2-amino-N',N'-bis(3-aminopropyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide;(2S)-2-amino-N'-(1,3-diaminopropan-2-yl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide
CID 160890924
(2S)-N-[(2S)-1-(3a,7a-dihydro-1-benzothiophen-3-yl)-3-oxo-4-quinolin-3-ylbutan-2-yl]-2-amino-N',N'-bis(2-aminoethyl)butanediamide
CID 162187045
[(4S)-4-amino-5-oxo-5-[[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]amino]pentyl]-bis(1,3-diaminopropan-2-yl)-methylazanium
CID 159239820
(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-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 159511773
(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-(4-propan-2-yloxyphenyl)pentan-3-yl]butanediamide
CID 159511774
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 158662955
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide (CID 157122766) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide is NCCN(CCN)C(=O)C[C@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)Cc1cnc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide?
The InChIKey is VOOMPYRTAYKDDB-ZCYQVOJMSA-N. The full InChI is InChI=1S/C28H36N6O3/c29-12-14-34(15-13-30)27(36)18-23(31)28(37)33-25(11-10-20-6-2-1-3-7-20)26(35)17-21-16-22-8-4-5-9-24(22)32-19-21/h1-9,16,19,23,25H,10-15,17-18,29-31H2,(H,33,37)/t23-,25-/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide has a molecular weight of 504.64 g/mol, XLogP of 0.93, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-2-oxo-5-phenyl-1-quinolin-3-ylpentan-3-yl]butanediamide is sourced from PubChem (CID 157122766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).