(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide

C27H39N5O4 — CID 159511773

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
SMILESCCOc1ccccc1CC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN
InChIInChI=1S/C27H39N5O4/c1-2-36-25-11-7-6-10-21(25)18-24(33)23(13-12-20-8-4-3-5-9-20)31-27(35)22(30)19-26(34)32(16-14-28)17-15-29/h3-11,22-23H,2,12-19,28-30H2,1H3,(H,31,35)/t22-,23-/m0/s1
InChIKeyMDUZXBVJDGWQIP-GOTSBHOMSA-N
MW497.64 g/mol
LogP0.78
Rot. Bonds16

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

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide (PubChem CID 159511773) has the molecular formula C27H39N5O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
PubChem CID159511773
Molecular FormulaC27H39N5O4
Molecular Weight497.64 g/mol
Exact Mass497.30
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
SMILESCCOc1ccccc1CC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN
InChIInChI=1S/C27H39N5O4/c1-2-36-25-11-7-6-10-21(25)18-24(33)23(13-12-20-8-4-3-5-9-20)31-27(35)22(30)19-26(34)32(16-14-28)17-15-29/h3-11,22-23H,2,12-19,28-30H2,1H3,(H,31,35)/t22-,23-/m0/s1
InChIKeyMDUZXBVJDGWQIP-GOTSBHOMSA-N
XLogP0.78
TPSA153.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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)-1-(2,6-dichloro-4-pyridinyl)-2-oxo-5-phenylpentan-3-yl]butanediamide
CID 159382363
(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-[(6-methoxy-3-pyridinyl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 91560133
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 59366633
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-6-(4-cyanophenyl)-4-oxo-1-phenylhexan-3-yl]butanediamide
CID 159316489
2-amino-N',N'-bis(2-aminoethyl)-N-[1-oxo-4-phenyl-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]butanediamide
CID 74389322
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 25127201
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[4-(2-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215753
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide (CID 159511773) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide is CCOc1ccccc1CC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?
The InChIKey is MDUZXBVJDGWQIP-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H39N5O4/c1-2-36-25-11-7-6-10-21(25)18-24(33)23(13-12-20-8-4-3-5-9-20)31-27(35)22(30)19-26(34)32(16-14-28)17-15-29/h3-11,22-23H,2,12-19,28-30H2,1H3,(H,31,35)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(3S)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide has a molecular weight of 497.64 g/mol, XLogP of 0.78, 16 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)-1-(2-ethoxyphenyl)-2-oxo-5-phenylpentan-3-yl]butanediamide is sourced from PubChem (CID 159511773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).