(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide

C28H39N7O4 — CID 46834357

IUPAC(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide
SMILESCCCc1nc2cc(NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)ccc2o1
InChIInChI=1S/C28H39N7O4/c1-2-6-25-33-23-17-20(10-12-24(23)39-25)32-28(38)22(11-9-19-7-4-3-5-8-19)34-27(37)21(31)18-26(36)35(15-13-29)16-14-30/h3-5,7-8,10,12,17,21-22H,2,6,9,11,13-16,18,29-31H2,1H3,(H,32,38)(H,34,37)/t21-,22-/m0/s1
InChIKeyPUCIBVROAYFWIE-VXKWHMMOSA-N
MW537.67 g/mol
LogP1.30
Rot. Bonds15

About (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide

(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide (PubChem CID 46834357) has the molecular formula C28H39N7O4 and a molecular weight of 537.67 g/mol. Its IUPAC name is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide
PubChem CID46834357
Molecular FormulaC28H39N7O4
Molecular Weight537.67 g/mol
Exact Mass537.31
IUPAC Name(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide
SMILESCCCc1nc2cc(NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)ccc2o1
InChIInChI=1S/C28H39N7O4/c1-2-6-25-33-23-17-20(10-12-24(23)39-25)32-28(38)22(11-9-19-7-4-3-5-8-19)34-27(37)21(31)18-26(36)35(15-13-29)16-14-30/h3-5,7-8,10,12,17,21-22H,2,6,9,11,13-16,18,29-31H2,1H3,(H,32,38)(H,34,37)/t21-,22-/m0/s1
InChIKeyPUCIBVROAYFWIE-VXKWHMMOSA-N
XLogP1.30
TPSA182.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-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

2-amino-N',N'-bis(2-aminoethyl)-N-[1-(3,4-dichloroanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 74389002
2-amino-N',N'-bis(2-aminoethyl)-N-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215756
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-(3-chloro-4-methoxyanilino)-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 25127201
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 46834360
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-[4-(3-chlorophenoxy)anilino]-1-oxo-4-phenylbutan-2-yl]butanediamide
CID 75215754
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(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-(2,6-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-[(2S)-1-oxo-4-phenyl-1-(quinolin-6-ylmethylamino)butan-2-yl]butanediamide
CID 59367339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide (CID 46834357) is (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide is CCCc1nc2cc(NC(=O)[C@H](CCc3ccccc3)NC(=O)[C@@H](N)CC(=O)N(CCN)CCN)ccc2o1.
What is the InChIKey of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide?
The InChIKey is PUCIBVROAYFWIE-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H39N7O4/c1-2-6-25-33-23-17-20(10-12-24(23)39-25)32-28(38)22(11-9-19-7-4-3-5-8-19)34-27(37)21(31)18-26(36)35(15-13-29)16-14-30/h3-5,7-8,10,12,17,21-22H,2,6,9,11,13-16,18,29-31H2,1H3,(H,32,38)(H,34,37)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide?
(2S)-2-amino-N',N'-bis(2-aminoethyl)-N-[(2S)-1-oxo-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide has a molecular weight of 537.67 g/mol, XLogP of 1.30, 15 rotatable bonds, 5 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-4-phenyl-1-[(2-propyl-1,3-benzoxazol-5-yl)amino]butan-2-yl]butanediamide is sourced from PubChem (CID 46834357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).