(2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide

C28H41F2N5O4S — CID 173306641

IUPAC(2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide
SMILES[H]/N=C(\NC(=O)C(C)N)c1cc(F)c(N(C)C(=O)[C@]2(C3CCCCC3)C[C@H]3CCCC[C@H]3N2S(=O)(=O)CC)c(F)c1
InChIInChI=1S/C28H41F2N5O4S/c1-4-40(38,39)35-23-13-9-8-10-18(23)16-28(35,20-11-6-5-7-12-20)27(37)34(3)24-21(29)14-19(15-22(24)30)25(32)33-26(36)17(2)31/h14-15,17-18,20,23H,4-13,16,31H2,1-3H3,(H2,32,33,36)/t17?,18-,23-,28-/m1/s1
InChIKeyDOYKTBUDXREOEN-JOCNSEIPSA-N
MW581.73 g/mol
LogP3.65
Rot. Bonds7

About (2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide

(2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide (PubChem CID 173306641) has the molecular formula C28H41F2N5O4S and a molecular weight of 581.73 g/mol. Its IUPAC name is (2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide
PubChem CID173306641
Molecular FormulaC28H41F2N5O4S
Molecular Weight581.73 g/mol
Exact Mass581.28
IUPAC Name(2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide
SMILES[H]/N=C(\NC(=O)C(C)N)c1cc(F)c(N(C)C(=O)[C@]2(C3CCCCC3)C[C@H]3CCCC[C@H]3N2S(=O)(=O)CC)c(F)c1
InChIInChI=1S/C28H41F2N5O4S/c1-4-40(38,39)35-23-13-9-8-10-18(23)16-28(35,20-11-6-5-7-12-20)27(37)34(3)24-21(29)14-19(15-22(24)30)25(32)33-26(36)17(2)31/h14-15,17-18,20,23H,4-13,16,31H2,1-3H3,(H2,32,33,36)/t17?,18-,23-,28-/m1/s1
InChIKeyDOYKTBUDXREOEN-JOCNSEIPSA-N
XLogP3.65
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.73
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide?
The IUPAC name of (2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide (CID 173306641) is (2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide.
What is the SMILES notation for (2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide?
The canonical SMILES for (2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide is [H]/N=C(\NC(=O)C(C)N)c1cc(F)c(N(C)C(=O)[C@]2(C3CCCCC3)C[C@H]3CCCC[C@H]3N2S(=O)(=O)CC)c(F)c1.
What is the InChIKey of (2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide?
The InChIKey is DOYKTBUDXREOEN-JOCNSEIPSA-N. The full InChI is InChI=1S/C28H41F2N5O4S/c1-4-40(38,39)35-23-13-9-8-10-18(23)16-28(35,20-11-6-5-7-12-20)27(37)34(3)24-21(29)14-19(15-22(24)30)25(32)33-26(36)17(2)31/h14-15,17-18,20,23H,4-13,16,31H2,1-3H3,(H2,32,33,36)/t17?,18-,23-,28-/m1/s1.
What are the key properties of (2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide?
(2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide has a molecular weight of 581.73 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aR)-N-[4-[N-(2-aminopropanoyl)carbamimidoyl]-2,6-difluorophenyl]-2-cyclohexyl-1-ethylsulfonyl-N-methyl-3a,4,5,6,7,7a-hexahydro-3H-indole-2-carboxamide is sourced from PubChem (CID 173306641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).