(4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid

C38H51N3O8 — CID 18633331

IUPAC(4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)c1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CCO)C(=O)O
InChIInChI=1S/C38H51N3O8/c1-5-6-18-31(36(45)40-32(22-25(2)3)34(43)23-29(20-21-42)37(46)47)39-35(44)26(4)41(38(48)49-24-27-13-8-7-9-14-27)33-19-12-16-28-15-10-11-17-30(28)33/h7-17,19,25-26,29,31-32,34,42-43H,5-6,18,20-24H2,1-4H3,(H,39,44)(H,40,45)(H,46,47)/t26-,29?,31-,32-,34-/m0/s1
InChIKeyUDYBGFYMVRRYGL-DRJNZRGWSA-N
MW677.84 g/mol
LogP5.41
Rot. Bonds19

About (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid

(4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid (PubChem CID 18633331) has the molecular formula C38H51N3O8 and a molecular weight of 677.84 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid
PubChem CID18633331
Molecular FormulaC38H51N3O8
Molecular Weight677.84 g/mol
Exact Mass677.37
IUPAC Name(4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)c1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CCO)C(=O)O
InChIInChI=1S/C38H51N3O8/c1-5-6-18-31(36(45)40-32(22-25(2)3)34(43)23-29(20-21-42)37(46)47)39-35(44)26(4)41(38(48)49-24-27-13-8-7-9-14-27)33-19-12-16-28-15-10-11-17-30(28)33/h7-17,19,25-26,29,31-32,34,42-43H,5-6,18,20-24H2,1-4H3,(H,39,44)(H,40,45)(H,46,47)/t26-,29?,31-,32-,34-/m0/s1
InChIKeyUDYBGFYMVRRYGL-DRJNZRGWSA-N
XLogP5.41
TPSA165.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.84
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid?
The IUPAC name of (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid (CID 18633331) is (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid.
What is the SMILES notation for (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid?
The canonical SMILES for (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid is CCCC[C@H](NC(=O)[C@H](C)N(C(=O)OCc1ccccc1)c1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CCO)C(=O)O.
What is the InChIKey of (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid?
The InChIKey is UDYBGFYMVRRYGL-DRJNZRGWSA-N. The full InChI is InChI=1S/C38H51N3O8/c1-5-6-18-31(36(45)40-32(22-25(2)3)34(43)23-29(20-21-42)37(46)47)39-35(44)26(4)41(38(48)49-24-27-13-8-7-9-14-27)33-19-12-16-28-15-10-11-17-30(28)33/h7-17,19,25-26,29,31-32,34,42-43H,5-6,18,20-24H2,1-4H3,(H,39,44)(H,40,45)(H,46,47)/t26-,29?,31-,32-,34-/m0/s1.
What are the key properties of (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid?
(4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid has a molecular weight of 677.84 g/mol, XLogP of 5.41, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-2-(2-hydroxyethyl)-7-methyl-5-[[(2S)-2-[[(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoyl]amino]hexanoyl]amino]octanoic acid is sourced from PubChem (CID 18633331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).