[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid

C29H43N3O7 — CID 70050657

IUPAC[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1CCCO)C(O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C29H43N3O7/c1-29(2,3)39-28(38)32-24(17-22-13-8-7-12-21(22)14-9-15-33)26(35)19-30-18-25(34)23(31-27(36)37)16-20-10-5-4-6-11-20/h4-8,10-13,23-26,30-31,33-35H,9,14-19H2,1-3H3,(H,32,38)(H,36,37)/t23-,24-,25+,26?/m0/s1
InChIKeyCAAAJXKMAAYOLV-FVNVNRQCSA-N
MW545.68 g/mol
LogP2.24
Rot. Bonds15

About [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid

[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 70050657) has the molecular formula C29H43N3O7 and a molecular weight of 545.68 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID70050657
Molecular FormulaC29H43N3O7
Molecular Weight545.68 g/mol
Exact Mass545.31
IUPAC Name[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1CCCO)C(O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C29H43N3O7/c1-29(2,3)39-28(38)32-24(17-22-13-8-7-12-21(22)14-9-15-33)26(35)19-30-18-25(34)23(31-27(36)37)16-20-10-5-4-6-11-20/h4-8,10-13,23-26,30-31,33-35H,9,14-19H2,1-3H3,(H,32,38)(H,36,37)/t23-,24-,25+,26?/m0/s1
InChIKeyCAAAJXKMAAYOLV-FVNVNRQCSA-N
XLogP2.24
TPSA160.38 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 52.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid 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

tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[(2S,3S)-4-[[(3R)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 56982926
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylcarbamothioylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3002850
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
tert-butyl N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57150859
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-4-[4-(2-methoxyethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 57026878
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
benzyl-[(2S,3S)-3-hydroxy-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 57366663

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid (CID 70050657) is [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1CCCO)C(O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is CAAAJXKMAAYOLV-FVNVNRQCSA-N. The full InChI is InChI=1S/C29H43N3O7/c1-29(2,3)39-28(38)32-24(17-22-13-8-7-12-21(22)14-9-15-33)26(35)19-30-18-25(34)23(31-27(36)37)16-20-10-5-4-6-11-20/h4-8,10-13,23-26,30-31,33-35H,9,14-19H2,1-3H3,(H,32,38)(H,36,37)/t23-,24-,25+,26?/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid?
[(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 545.68 g/mol, XLogP of 2.24, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-4-[[(3S)-2-hydroxy-4-[2-(3-hydroxypropyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 70050657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).