(4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

C38H47N3O10 — CID 15003890

IUPAC(4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C38H47N3O10/c1-26(49-23-28-16-10-6-11-17-28)33(35(45)39-30(20-21-32(42)43)36(46)50-24-29-18-12-7-13-19-29)41-34(44)31(40-37(47)51-38(2,3)4)25-48-22-27-14-8-5-9-15-27/h5-19,26,30-31,33H,20-25H2,1-4H3,(H,39,45)(H,40,47)(H,41,44)(H,42,43)/t26-,30+,31+,33+/m1/s1
InChIKeyAASPKRHIVGXZDX-JGNJWOLJSA-N
MW705.81 g/mol
LogP4.28
Rot. Bonds19

About (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

(4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 15003890) has the molecular formula C38H47N3O10 and a molecular weight of 705.81 g/mol. Its IUPAC name is (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID15003890
Molecular FormulaC38H47N3O10
Molecular Weight705.81 g/mol
Exact Mass705.33
IUPAC Name(4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C38H47N3O10/c1-26(49-23-28-16-10-6-11-17-28)33(35(45)39-30(20-21-32(42)43)36(46)50-24-29-18-12-7-13-19-29)41-34(44)31(40-37(47)51-38(2,3)4)25-48-22-27-14-8-5-9-15-27/h5-19,26,30-31,33H,20-25H2,1-4H3,(H,39,45)(H,40,47)(H,41,44)(H,42,43)/t26-,30+,31+,33+/m1/s1
InChIKeyAASPKRHIVGXZDX-JGNJWOLJSA-N
XLogP4.28
TPSA178.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.81
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
dibenzyl (2S)-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioate
CID 67675694
dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
CID 99653741
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
ethyl (2S)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylpropanoate
CID 131712163
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
benzyl (2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoate
CID 175774912
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (CID 15003890) is (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is AASPKRHIVGXZDX-JGNJWOLJSA-N. The full InChI is InChI=1S/C38H47N3O10/c1-26(49-23-28-16-10-6-11-17-28)33(35(45)39-30(20-21-32(42)43)36(46)50-24-29-18-12-7-13-19-29)41-34(44)31(40-37(47)51-38(2,3)4)25-48-22-27-14-8-5-9-15-27/h5-19,26,30-31,33H,20-25H2,1-4H3,(H,39,45)(H,40,47)(H,41,44)(H,42,43)/t26-,30+,31+,33+/m1/s1.
What are the key properties of (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 705.81 g/mol, XLogP of 4.28, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S,3R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 15003890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).