benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C31H44N4O6 — CID 5480850

IUPACbenzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C31H44N4O6/c1-5-12-24(30(39)35-27(20(2)3)28(32)37)18-26(36)25(17-22-13-8-6-9-14-22)34-29(38)21(4)33-31(40)41-19-23-15-10-7-11-16-23/h6-11,13-16,20-21,24-27,36H,5,12,17-19H2,1-4H3,(H2,32,37)(H,33,40)(H,34,38)(H,35,39)/t21-,24?,25-,26-,27-/m0/s1
InChIKeyLVNIPNSGVDFGFP-BSYTVRJJSA-N
MW568.72 g/mol
LogP2.82
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 5480850) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID5480850
Molecular FormulaC31H44N4O6
Molecular Weight568.72 g/mol
Exact Mass568.33
IUPAC Namebenzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C31H44N4O6/c1-5-12-24(30(39)35-27(20(2)3)28(32)37)18-26(36)25(17-22-13-8-6-9-14-22)34-29(38)21(4)33-31(40)41-19-23-15-10-7-11-16-23/h6-11,13-16,20-21,24-27,36H,5,12,17-19H2,1-4H3,(H2,32,37)(H,33,40)(H,34,38)(H,35,39)/t21-,24?,25-,26-,27-/m0/s1
InChIKeyLVNIPNSGVDFGFP-BSYTVRJJSA-N
XLogP2.82
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[2-benzyl-4-hydroxy-6-phenyl-5-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 20842115
methyl (2S)-2-[[2-[[4-hydroxy-2-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 21146691
tert-butyl N-[(2S,3S,5R)-6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-benzyl-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70048025
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-4-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 5481252
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174
benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20832593
(2S,5S,7S,8S)-5-benzyl-7-hydroxy-4-oxo-9-phenyl-8-(phenylmethoxycarbonylamino)-2-propan-2-ylnonanoic acid
CID 70063372
methyl (2S)-3-methyl-2-[[(2R)-3-phenyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 14581841
(2R,3R)-3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 124542605
methyl 2-[[2-[[(5S)-4-hydroxy-3-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 57136925

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 5480850) is benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCC(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is LVNIPNSGVDFGFP-BSYTVRJJSA-N. The full InChI is InChI=1S/C31H44N4O6/c1-5-12-24(30(39)35-27(20(2)3)28(32)37)18-26(36)25(17-22-13-8-6-9-14-22)34-29(38)21(4)33-31(40)41-19-23-15-10-7-11-16-23/h6-11,13-16,20-21,24-27,36H,5,12,17-19H2,1-4H3,(H2,32,37)(H,33,40)(H,34,38)(H,35,39)/t21-,24?,25-,26-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 568.72 g/mol, XLogP of 2.82, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S,3S,5R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-3-hydroxy-1-phenyloctan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 5480850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).