methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate

C30H36FN7O4 — CID 91937651

IUPACmethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)C[C@@H]1C
InChIInChI=1S/C30H36FN7O4/c1-15(2)35-28(39)17-5-6-21(31)20(12-17)24-8-7-22(32)27(36-24)29(40)37-25-14-34-10-9-19(25)18-11-16(3)26(23(33)13-18)38-30(41)42-4/h5-10,12,14-16,18,23,26H,11,13,32-33H2,1-4H3,(H,35,39)(H,37,40)(H,38,41)/t16-,18+,23+,26-/m0/s1
InChIKeyZQZDVWIVDMKSEG-RXXMQNNBSA-N
MW577.66 g/mol
LogP3.82
Rot. Bonds7

About methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate

methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 91937651) has the molecular formula C30H36FN7O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
PubChem CID91937651
Molecular FormulaC30H36FN7O4
Molecular Weight577.66 g/mol
Exact Mass577.28
IUPAC Namemethyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)C[C@@H]1C
InChIInChI=1S/C30H36FN7O4/c1-15(2)35-28(39)17-5-6-21(31)20(12-17)24-8-7-22(32)27(36-24)29(40)37-25-14-34-10-9-19(25)18-11-16(3)26(23(33)13-18)38-30(41)42-4/h5-10,12,14-16,18,23,26H,11,13,32-33H2,1-4H3,(H,35,39)(H,37,40)(H,38,41)/t16-,18+,23+,26-/m0/s1
InChIKeyZQZDVWIVDMKSEG-RXXMQNNBSA-N
XLogP3.82
TPSA174.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The IUPAC name of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 91937651) is methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is COC(=O)N[C@@H]1[C@H](N)C[C@H](c2ccncc2NC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)C[C@@H]1C.
What is the InChIKey of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
The InChIKey is ZQZDVWIVDMKSEG-RXXMQNNBSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-15(2)35-28(39)17-5-6-21(31)20(12-17)24-8-7-22(32)27(36-24)29(40)37-25-14-34-10-9-19(25)18-11-16(3)26(23(33)13-18)38-30(41)42-4/h5-10,12,14-16,18,23,26H,11,13,32-33H2,1-4H3,(H,35,39)(H,37,40)(H,38,41)/t16-,18+,23+,26-/m0/s1.
What are the key properties of methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate?
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 577.66 g/mol, XLogP of 3.82, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 91937651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).