(3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid

C36H39NO7 — CID 102480883

IUPAC(3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid
SMILESO=C(O)C[C@@H](O)C[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H39NO7/c38-32(22-35(39)40)21-34(43-25-30-17-9-3-10-18-30)33(27-42-24-29-15-7-2-8-16-29)37(23-28-13-5-1-6-14-28)36(41)44-26-31-19-11-4-12-20-31/h1-20,32-34,38H,21-27H2,(H,39,40)/t32-,33-,34-/m0/s1
InChIKeyXORLLMDLRCFIDP-AFEGWXKPSA-N
MW597.71 g/mol
LogP6.22
Rot. Bonds17

About (3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid

(3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid (PubChem CID 102480883) has the molecular formula C36H39NO7 and a molecular weight of 597.71 g/mol. Its IUPAC name is (3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid.

Molecular Properties

Compound Name(3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid
PubChem CID102480883
Molecular FormulaC36H39NO7
Molecular Weight597.71 g/mol
Exact Mass597.27
IUPAC Name(3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid
SMILESO=C(O)C[C@@H](O)C[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H39NO7/c38-32(22-35(39)40)21-34(43-25-30-17-9-3-10-18-30)33(27-42-24-29-15-7-2-8-16-29)37(23-28-13-5-1-6-14-28)36(41)44-26-31-19-11-4-12-20-31/h1-20,32-34,38H,21-27H2,(H,39,40)/t32-,33-,34-/m0/s1
InChIKeyXORLLMDLRCFIDP-AFEGWXKPSA-N
XLogP6.22
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.71
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid?
The IUPAC name of (3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid (CID 102480883) is (3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid.
What is the SMILES notation for (3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid?
The canonical SMILES for (3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid is O=C(O)C[C@@H](O)C[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid?
The InChIKey is XORLLMDLRCFIDP-AFEGWXKPSA-N. The full InChI is InChI=1S/C36H39NO7/c38-32(22-35(39)40)21-34(43-25-30-17-9-3-10-18-30)33(27-42-24-29-15-7-2-8-16-29)37(23-28-13-5-1-6-14-28)36(41)44-26-31-19-11-4-12-20-31/h1-20,32-34,38H,21-27H2,(H,39,40)/t32-,33-,34-/m0/s1.
What are the key properties of (3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid?
(3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid has a molecular weight of 597.71 g/mol, XLogP of 6.22, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-6-[benzyl(phenylmethoxycarbonyl)amino]-3-hydroxy-5,7-bis(phenylmethoxy)heptanoic acid is sourced from PubChem (CID 102480883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).