[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C39H46N4O6 — CID 67408619

IUPAC[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C39H46N4O6/c1-25-30(14-11-16-33(25)44)36(46)42-32(23-26-12-7-6-8-13-26)34(45)24-29(41-37(47)35(39(2,3)4)43(5)38(48)49)22-27-17-19-28(20-18-27)31-15-9-10-21-40-31/h6-21,29,32,34-35,44-45H,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,48,49)/t29-,32-,34-,35+/m0/s1
InChIKeyWVEBBYOVFNCSER-HDDLHTFYSA-N
MW666.82 g/mol
LogP5.61
Rot. Bonds13

About [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67408619) has the molecular formula C39H46N4O6 and a molecular weight of 666.82 g/mol. Its IUPAC name is [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID67408619
Molecular FormulaC39H46N4O6
Molecular Weight666.82 g/mol
Exact Mass666.34
IUPAC Name[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C39H46N4O6/c1-25-30(14-11-16-33(25)44)36(46)42-32(23-26-12-7-6-8-13-26)34(45)24-29(41-37(47)35(39(2,3)4)43(5)38(48)49)22-27-17-19-28(20-18-27)31-15-9-10-21-40-31/h6-21,29,32,34-35,44-45H,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,48,49)/t29-,32-,34-,35+/m0/s1
InChIKeyWVEBBYOVFNCSER-HDDLHTFYSA-N
XLogP5.61
TPSA152.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 55.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67408619) is [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](N(C)C(=O)O)C(C)(C)C.
What is the InChIKey of [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is WVEBBYOVFNCSER-HDDLHTFYSA-N. The full InChI is InChI=1S/C39H46N4O6/c1-25-30(14-11-16-33(25)44)36(46)42-32(23-26-12-7-6-8-13-26)34(45)24-29(41-37(47)35(39(2,3)4)43(5)38(48)49)22-27-17-19-28(20-18-27)31-15-9-10-21-40-31/h6-21,29,32,34-35,44-45H,22-24H2,1-5H3,(H,41,47)(H,42,46)(H,48,49)/t29-,32-,34-,35+/m0/s1.
What are the key properties of [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 666.82 g/mol, XLogP of 5.61, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67408619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).