methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate

C37H49N5O9S — CID 11239597

IUPACmethyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C37H49N5O9S/c1-37(2,3)32(42-36(47)51-5)34(45)39-27(20-25-15-17-26(18-16-25)28-14-10-11-19-38-28)22-31(43)29(21-24-12-8-7-9-13-24)40-33(44)30(23-52(6,48)49)41-35(46)50-4/h7-19,27,29-32,43H,20-23H2,1-6H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)/t27-,29-,30-,31-,32+/m0/s1
InChIKeyOYLGMXRYCWYWAY-KXWMSWDWSA-N
MW739.89 g/mol
LogP2.79
Rot. Bonds16

About methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate

methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate (PubChem CID 11239597) has the molecular formula C37H49N5O9S and a molecular weight of 739.89 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
PubChem CID11239597
Molecular FormulaC37H49N5O9S
Molecular Weight739.89 g/mol
Exact Mass739.33
IUPAC Namemethyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C37H49N5O9S/c1-37(2,3)32(42-36(47)51-5)34(45)39-27(20-25-15-17-26(18-16-25)28-14-10-11-19-38-28)22-31(43)29(21-24-12-8-7-9-13-24)40-33(44)30(23-52(6,48)49)41-35(46)50-4/h7-19,27,29-32,43H,20-23H2,1-6H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)/t27-,29-,30-,31-,32+/m0/s1
InChIKeyOYLGMXRYCWYWAY-KXWMSWDWSA-N
XLogP2.79
TPSA202.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.89
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate (CID 11239597) is methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?
The InChIKey is OYLGMXRYCWYWAY-KXWMSWDWSA-N. The full InChI is InChI=1S/C37H49N5O9S/c1-37(2,3)32(42-36(47)51-5)34(45)39-27(20-25-15-17-26(18-16-25)28-14-10-11-19-38-28)22-31(43)29(21-24-12-8-7-9-13-24)40-33(44)30(23-52(6,48)49)41-35(46)50-4/h7-19,27,29-32,43H,20-23H2,1-6H3,(H,39,45)(H,40,44)(H,41,46)(H,42,47)/t27-,29-,30-,31-,32+/m0/s1.
What are the key properties of methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate?
methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate has a molecular weight of 739.89 g/mol, XLogP of 2.79, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11239597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).