(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide

C27H36N6O3 — CID 159316489

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide
SMILESN#Cc1ccc(CCC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)cc1
InChIInChI=1S/C27H36N6O3/c28-14-16-33(17-15-29)26(35)18-23(31)27(36)32-24(12-10-20-4-2-1-3-5-20)25(34)13-11-21-6-8-22(19-30)9-7-21/h1-9,23-24H,10-18,28-29,31H2,(H,32,36)/t23-,24-/m0/s1
InChIKeyRYSMNFMIGDANCR-ZEQRLZLVSA-N
MW492.62 g/mol
LogP0.64
Rot. Bonds15

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide (PubChem CID 159316489) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide
PubChem CID159316489
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide
SMILESN#Cc1ccc(CCC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)cc1
InChIInChI=1S/C27H36N6O3/c28-14-16-33(17-15-29)26(35)18-23(31)27(36)32-24(12-10-20-4-2-1-3-5-20)25(34)13-11-21-6-8-22(19-30)9-7-21/h1-9,23-24H,10-18,28-29,31H2,(H,32,36)/t23-,24-/m0/s1
InChIKeyRYSMNFMIGDANCR-ZEQRLZLVSA-N
XLogP0.64
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1-phenylhexan-3-yl]butanediamide
CID 157352626
(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-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 159511773
(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
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(4-ethoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215845
(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-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-chloro-4-nitrophenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 158662955
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-(2,4,5-trichloroanilino)butan-2-yl]butanediamide
CID 74389112
2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 59367109
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,5-dichlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75216109
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 91560133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide (CID 159316489) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide is N#Cc1ccc(CCC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)cc1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide?
The InChIKey is RYSMNFMIGDANCR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H36N6O3/c28-14-16-33(17-15-29)26(35)18-23(31)27(36)32-24(12-10-20-4-2-1-3-5-20)25(34)13-11-21-6-8-22(19-30)9-7-21/h1-9,23-24H,10-18,28-29,31H2,(H,32,36)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide has a molecular weight of 492.62 g/mol, XLogP of 0.64, 15 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)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide is sourced from PubChem (CID 159316489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).