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

C29H35FN8O4 — CID 91937649

IUPACmethyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)C[C@@H]1C
InChIInChI=1S/C29H35FN8O4/c1-15(2)34-27(39)17-5-6-19(30)18(11-17)22-8-7-20(31)26(35-22)28(40)36-23-12-33-10-9-24(23)38-13-16(3)25(21(32)14-38)37-29(41)42-4/h5-12,15-16,21,25H,13-14,31-32H2,1-4H3,(H,34,39)(H,36,40)(H,37,41)/t16-,21+,25-/m0/s1
InChIKeyFGLBTUNMAVXKMV-LMNXFLSBSA-N
MW578.65 g/mol
LogP2.76
Rot. Bonds7

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

methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (PubChem CID 91937649) has the molecular formula C29H35FN8O4 and a molecular weight of 578.65 g/mol. Its IUPAC name is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
PubChem CID91937649
Molecular FormulaC29H35FN8O4
Molecular Weight578.65 g/mol
Exact Mass578.28
IUPAC Namemethyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)C[C@@H]1C
InChIInChI=1S/C29H35FN8O4/c1-15(2)34-27(39)17-5-6-19(30)18(11-17)22-8-7-20(31)26(35-22)28(40)36-23-12-33-10-9-24(23)38-13-16(3)25(21(32)14-38)37-29(41)42-4/h5-12,15-16,21,25H,13-14,31-32H2,1-4H3,(H,34,39)(H,36,40)(H,37,41)/t16-,21+,25-/m0/s1
InChIKeyFGLBTUNMAVXKMV-LMNXFLSBSA-N
XLogP2.76
TPSA177.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The IUPAC name of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate (CID 91937649) is methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is COC(=O)N[C@@H]1[C@H](N)CN(c2ccncc2NC(=O)c2nc(-c3cc(C(=O)NC(C)C)ccc3F)ccc2N)C[C@@H]1C.
What is the InChIKey of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
The InChIKey is FGLBTUNMAVXKMV-LMNXFLSBSA-N. The full InChI is InChI=1S/C29H35FN8O4/c1-15(2)34-27(39)17-5-6-19(30)18(11-17)22-8-7-20(31)26(35-22)28(40)36-23-12-33-10-9-24(23)38-13-16(3)25(21(32)14-38)37-29(41)42-4/h5-12,15-16,21,25H,13-14,31-32H2,1-4H3,(H,34,39)(H,36,40)(H,37,41)/t16-,21+,25-/m0/s1.
What are the key properties of methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate?
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate has a molecular weight of 578.65 g/mol, XLogP of 2.76, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-[2-fluoro-5-(propan-2-ylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 91937649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).