benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C38H52N4O7 — CID 57366701

IUPACbenzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C38H52N4O7/c1-26(2)34(42(37(47)48)25-29-19-13-8-14-20-29)35(45)40-30(21-27-15-9-6-10-16-27)32(43)23-39-24-33(44)31(22-28-17-11-7-12-18-28)41-36(46)49-38(3,4)5/h6-20,26,30-34,39,43-44H,21-25H2,1-5H3,(H,40,45)(H,41,46)(H,47,48)/t30-,31-,32+,33-,34-/m0/s1
InChIKeyOJVGKZNKILQHLX-UBLLTGQXSA-N
MW676.86 g/mol
LogP4.37
Rot. Bonds17

About benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 57366701) has the molecular formula C38H52N4O7 and a molecular weight of 676.86 g/mol. Its IUPAC name is benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID57366701
Molecular FormulaC38H52N4O7
Molecular Weight676.86 g/mol
Exact Mass676.38
IUPAC Namebenzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N(Cc1ccccc1)C(=O)O
InChIInChI=1S/C38H52N4O7/c1-26(2)34(42(37(47)48)25-29-19-13-8-14-20-29)35(45)40-30(21-27-15-9-6-10-16-27)32(43)23-39-24-33(44)31(22-28-17-11-7-12-18-28)41-36(46)49-38(3,4)5/h6-20,26,30-34,39,43-44H,21-25H2,1-5H3,(H,40,45)(H,41,46)(H,47,48)/t30-,31-,32+,33-,34-/m0/s1
InChIKeyOJVGKZNKILQHLX-UBLLTGQXSA-N
XLogP4.37
TPSA160.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 54.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-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

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
N-benzyl-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57366604
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,3R)-3-hydroxy-4-(3-methylbutylamino)-1-phenylbutan-2-yl]carbamate
CID 91526659
[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid
CID 57366615
tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-(methylamino)ethylamino]-1-phenylbutan-2-yl]carbamate
CID 142012207
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,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-methylbutan-2-ylamino)-1-phenylbutan-2-yl]carbamate
CID 69429687
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 157457413

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 57366701) is benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is OJVGKZNKILQHLX-UBLLTGQXSA-N. The full InChI is InChI=1S/C38H52N4O7/c1-26(2)34(42(37(47)48)25-29-19-13-8-14-20-29)35(45)40-30(21-27-15-9-6-10-16-27)32(43)23-39-24-33(44)31(22-28-17-11-7-12-18-28)41-36(46)49-38(3,4)5/h6-20,26,30-34,39,43-44H,21-25H2,1-5H3,(H,40,45)(H,41,46)(H,47,48)/t30-,31-,32+,33-,34-/m0/s1.
What are the key properties of benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 676.86 g/mol, XLogP of 4.37, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 57366701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).