(3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid

C51H60N2O8Si — CID 11018332

IUPAC(3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C51H60N2O8Si/c1-37(2)31-45(49(57)59-35-39-23-13-7-14-24-39)52-48(56)41(34-47(54)55)33-46(61-62(51(3,4)5,42-27-17-9-18-28-42)43-29-19-10-20-30-43)44(32-38-21-11-6-12-22-38)53-50(58)60-36-40-25-15-8-16-26-40/h6-30,37,41,44-46H,31-36H2,1-5H3,(H,52,56)(H,53,58)(H,54,55)/t41-,44-,45-,46?/m0/s1
InChIKeyVOCCJNANYYLUNS-IJEZXXMNSA-N
MW857.13 g/mol
LogP8.22
Rot. Bonds21

About (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid

(3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid (PubChem CID 11018332) has the molecular formula C51H60N2O8Si and a molecular weight of 857.13 g/mol. Its IUPAC name is (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name(3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid
PubChem CID11018332
Molecular FormulaC51H60N2O8Si
Molecular Weight857.13 g/mol
Exact Mass856.41
IUPAC Name(3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)O)CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C51H60N2O8Si/c1-37(2)31-45(49(57)59-35-39-23-13-7-14-24-39)52-48(56)41(34-47(54)55)33-46(61-62(51(3,4)5,42-27-17-9-18-28-42)43-29-19-10-20-30-43)44(32-38-21-11-6-12-22-38)53-50(58)60-36-40-25-15-8-16-26-40/h6-30,37,41,44-46H,31-36H2,1-5H3,(H,52,56)(H,53,58)(H,54,55)/t41-,44-,45-,46?/m0/s1
InChIKeyVOCCJNANYYLUNS-IJEZXXMNSA-N
XLogP8.22
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.13
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid with MolForge

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Related Compounds

(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 66637053
benzyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[tert-butyl(diphenyl)silyl]oxybutanoate
CID 59706043
benzyl (2S)-2-[[2-hydroxy-4-(4-methoxyphenyl)-3-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 70091271
benzyl (2R)-2-[[(2S)-1-[(2R)-2-[[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoyl]oxy-4-methylpentan-2-yl]carbamoylamino]-4-methylpentanoate
CID 46178216
benzyl (2S)-2-[[(2R,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-methylpentanoate
CID 124524953
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[[(2S)-4-amino-1-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 3011023
benzyl (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92643304
CID 67335724
CID 67335724
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 66637054
benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate
CID 58473080
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid?
The IUPAC name of (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid (CID 11018332) is (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid?
The canonical SMILES for (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)CC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid?
The InChIKey is VOCCJNANYYLUNS-IJEZXXMNSA-N. The full InChI is InChI=1S/C51H60N2O8Si/c1-37(2)31-45(49(57)59-35-39-23-13-7-14-24-39)52-48(56)41(34-47(54)55)33-46(61-62(51(3,4)5,42-27-17-9-18-28-42)43-29-19-10-20-30-43)44(32-38-21-11-6-12-22-38)53-50(58)60-36-40-25-15-8-16-26-40/h6-30,37,41,44-46H,31-36H2,1-5H3,(H,52,56)(H,53,58)(H,54,55)/t41-,44-,45-,46?/m0/s1.
What are the key properties of (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid?
(3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid has a molecular weight of 857.13 g/mol, XLogP of 8.22, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-5-[tert-butyl(diphenyl)silyl]oxy-3-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoyl]-7-phenyl-6-(phenylmethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 11018332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).