methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H56FN5O6 — CID 71518556

IUPACmethyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(N(C)C)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1[C@H](C)CCC[C@H]1O)C(C)(C)C
InChIInChI=1S/C41H56FN5O6/c1-25-11-10-14-33(48)36(25)45-38(50)30(22-28-12-8-9-13-31(28)42)23-34(49)32(44-39(51)37(41(2,3)4)46-40(52)53-7)21-26-15-17-27(18-16-26)29-19-20-35(43-24-29)47(5)6/h8-9,12-13,15-20,24-25,30,32-34,36-37,48-49H,10-11,14,21-23H2,1-7H3,(H,44,51)(H,45,50)(H,46,52)/t25-,30-,32+,33-,34+,36+,37-/m1/s1
InChIKeyWNNNZVASJVUTCU-XZODEKKUSA-N
MW733.93 g/mol
LogP5.03
Rot. Bonds14

About methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 71518556) has the molecular formula C41H56FN5O6 and a molecular weight of 733.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID71518556
Molecular FormulaC41H56FN5O6
Molecular Weight733.93 g/mol
Exact Mass733.42
IUPAC Namemethyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(N(C)C)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1[C@H](C)CCC[C@H]1O)C(C)(C)C
InChIInChI=1S/C41H56FN5O6/c1-25-11-10-14-33(48)36(25)45-38(50)30(22-28-12-8-9-13-31(28)42)23-34(49)32(44-39(51)37(41(2,3)4)46-40(52)53-7)21-26-15-17-27(18-16-26)29-19-20-35(43-24-29)47(5)6/h8-9,12-13,15-20,24-25,30,32-34,36-37,48-49H,10-11,14,21-23H2,1-7H3,(H,44,51)(H,45,50)(H,46,52)/t25-,30-,32+,33-,34+,36+,37-/m1/s1
InChIKeyWNNNZVASJVUTCU-XZODEKKUSA-N
XLogP5.03
TPSA153.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.93
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-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,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 71518556) is methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(N(C)C)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1[C@H](C)CCC[C@H]1O)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WNNNZVASJVUTCU-XZODEKKUSA-N. The full InChI is InChI=1S/C41H56FN5O6/c1-25-11-10-14-33(48)36(25)45-38(50)30(22-28-12-8-9-13-31(28)42)23-34(49)32(44-39(51)37(41(2,3)4)46-40(52)53-7)21-26-15-17-27(18-16-26)29-19-20-35(43-24-29)47(5)6/h8-9,12-13,15-20,24-25,30,32-34,36-37,48-49H,10-11,14,21-23H2,1-7H3,(H,44,51)(H,45,50)(H,46,52)/t25-,30-,32+,33-,34+,36+,37-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,3S,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 733.93 g/mol, XLogP of 5.03, 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,5R)-1-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]amino]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71518556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).