(2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C28H42FN5O4S — CID 173306578

IUPAC(2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES[H]/N=C(\NC(=O)[C@H](C)NC1CCCCC1)c1ccc(N(C(=O)[C@@H]2C[C@H]3CCCCC3N2C)S(=O)(=O)CC)c(F)c1
InChIInChI=1S/C28H42FN5O4S/c1-4-39(37,38)34(28(36)25-17-19-10-8-9-13-23(19)33(25)3)24-15-14-20(16-22(24)29)26(30)32-27(35)18(2)31-21-11-6-5-7-12-21/h14-16,18-19,21,23,25,31H,4-13,17H2,1-3H3,(H2,30,32,35)/t18-,19+,23?,25-/m0/s1
InChIKeyUCNZCPBJQBBBJE-ZGRYNLJOSA-N
MW563.74 g/mol
LogP3.52
Rot. Bonds8

About (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 173306578) has the molecular formula C28H42FN5O4S and a molecular weight of 563.74 g/mol. Its IUPAC name is (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID173306578
Molecular FormulaC28H42FN5O4S
Molecular Weight563.74 g/mol
Exact Mass563.29
IUPAC Name(2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES[H]/N=C(\NC(=O)[C@H](C)NC1CCCCC1)c1ccc(N(C(=O)[C@@H]2C[C@H]3CCCCC3N2C)S(=O)(=O)CC)c(F)c1
InChIInChI=1S/C28H42FN5O4S/c1-4-39(37,38)34(28(36)25-17-19-10-8-9-13-23(19)33(25)3)24-15-14-20(16-22(24)29)26(30)32-27(35)18(2)31-21-11-6-5-7-12-21/h14-16,18-19,21,23,25,31H,4-13,17H2,1-3H3,(H2,30,32,35)/t18-,19+,23?,25-/m0/s1
InChIKeyUCNZCPBJQBBBJE-ZGRYNLJOSA-N
XLogP3.52
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 173306578) is (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is [H]/N=C(\NC(=O)[C@H](C)NC1CCCCC1)c1ccc(N(C(=O)[C@@H]2C[C@H]3CCCCC3N2C)S(=O)(=O)CC)c(F)c1.
What is the InChIKey of (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is UCNZCPBJQBBBJE-ZGRYNLJOSA-N. The full InChI is InChI=1S/C28H42FN5O4S/c1-4-39(37,38)34(28(36)25-17-19-10-8-9-13-23(19)33(25)3)24-15-14-20(16-22(24)29)26(30)32-27(35)18(2)31-21-11-6-5-7-12-21/h14-16,18-19,21,23,25,31H,4-13,17H2,1-3H3,(H2,30,32,35)/t18-,19+,23?,25-/m0/s1.
What are the key properties of (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 563.74 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-N-[4-[N-[(2S)-2-(cyclohexylamino)propanoyl]carbamimidoyl]-2-fluorophenyl]-N-ethylsulfonyl-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 173306578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).