methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H52FN5O7 — CID 56594231

IUPACmethyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccnc(F)c2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C39H52FN5O7/c1-38(2,3)32(44-36(49)51-7)34(47)42-28(20-24-12-10-9-11-13-24)23-30(46)29(43-35(48)33(39(4,5)6)45-37(50)52-8)21-25-14-16-26(17-15-25)27-18-19-41-31(40)22-27/h9-19,22,28-30,32-33,46H,20-21,23H2,1-8H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t28-,29-,30-,32+,33+/m0/s1
InChIKeyJLHVGPPKSGIYBQ-AYJHKEKYSA-N
MW721.87 g/mol
LogP4.93
Rot. Bonds14

About methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 56594231) has the molecular formula C39H52FN5O7 and a molecular weight of 721.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID56594231
Molecular FormulaC39H52FN5O7
Molecular Weight721.87 g/mol
Exact Mass721.39
IUPAC Namemethyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccnc(F)c2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C39H52FN5O7/c1-38(2,3)32(44-36(49)51-7)34(47)42-28(20-24-12-10-9-11-13-24)23-30(46)29(43-35(48)33(39(4,5)6)45-37(50)52-8)21-25-14-16-26(17-15-25)27-18-19-41-31(40)22-27/h9-19,22,28-30,32-33,46H,20-21,23H2,1-8H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t28-,29-,30-,32+,33+/m0/s1
InChIKeyJLHVGPPKSGIYBQ-AYJHKEKYSA-N
XLogP4.93
TPSA167.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.87
LogP ≤ 54.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 56594231) is methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccc(-c2ccnc(F)c2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JLHVGPPKSGIYBQ-AYJHKEKYSA-N. The full InChI is InChI=1S/C39H52FN5O7/c1-38(2,3)32(44-36(49)51-7)34(47)42-28(20-24-12-10-9-11-13-24)23-30(46)29(43-35(48)33(39(4,5)6)45-37(50)52-8)21-25-14-16-26(17-15-25)27-18-19-41-31(40)22-27/h9-19,22,28-30,32-33,46H,20-21,23H2,1-8H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t28-,29-,30-,32+,33+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 721.87 g/mol, XLogP of 4.93, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,3S,5S)-1-[4-(2-fluoro-4-pyridinyl)phenyl]-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56594231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).