tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate

C39H42ClF2N3O7 — CID 71517719

IUPACtert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate
SMILESCOc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4cc(Cl)cc(F)c4OC[C@H]3O)cc2)cn1
InChIInChI=1S/C39H42ClF2N3O7/c1-39(2,3)52-38(49)44-31(15-22-9-11-23(12-10-22)25-13-14-34(50-4)43-20-25)32(46)17-26(16-24-7-5-6-8-29(24)41)37(48)45-35-28-18-27(40)19-30(42)36(28)51-21-33(35)47/h5-14,18-20,26,31-33,35,46-47H,15-17,21H2,1-4H3,(H,44,49)(H,45,48)/t26-,31+,32+,33-,35+/m1/s1
InChIKeyDVPBDEAKGKPGMM-YEXITAGDSA-N
MW738.23 g/mol
LogP6.35
Rot. Bonds12

About tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate (PubChem CID 71517719) has the molecular formula C39H42ClF2N3O7 and a molecular weight of 738.23 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate
PubChem CID71517719
Molecular FormulaC39H42ClF2N3O7
Molecular Weight738.23 g/mol
Exact Mass737.27
IUPAC Nametert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate
SMILESCOc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4cc(Cl)cc(F)c4OC[C@H]3O)cc2)cn1
InChIInChI=1S/C39H42ClF2N3O7/c1-39(2,3)52-38(49)44-31(15-22-9-11-23(12-10-22)25-13-14-34(50-4)43-20-25)32(46)17-26(16-24-7-5-6-8-29(24)41)37(48)45-35-28-18-27(40)19-30(42)36(28)51-21-33(35)47/h5-14,18-20,26,31-33,35,46-47H,15-17,21H2,1-4H3,(H,44,49)(H,45,48)/t26-,31+,32+,33-,35+/m1/s1
InChIKeyDVPBDEAKGKPGMM-YEXITAGDSA-N
XLogP6.35
TPSA139.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.23
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate (CID 71517719) is tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate is COc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3c4cc(Cl)cc(F)c4OC[C@H]3O)cc2)cn1.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate?
The InChIKey is DVPBDEAKGKPGMM-YEXITAGDSA-N. The full InChI is InChI=1S/C39H42ClF2N3O7/c1-39(2,3)52-38(49)44-31(15-22-9-11-23(12-10-22)25-13-14-34(50-4)43-20-25)32(46)17-26(16-24-7-5-6-8-29(24)41)37(48)45-35-28-18-27(40)19-30(42)36(28)51-21-33(35)47/h5-14,18-20,26,31-33,35,46-47H,15-17,21H2,1-4H3,(H,44,49)(H,45,48)/t26-,31+,32+,33-,35+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate has a molecular weight of 738.23 g/mol, XLogP of 6.35, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-6-[[(3S,4S)-6-chloro-8-fluoro-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-[(2-fluorophenyl)methyl]-3-hydroxy-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]carbamate is sourced from PubChem (CID 71517719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).