(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide

C35H38N6O4S — CID 54242522

IUPAC(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide
SMILES[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3cc(OCc4ccccc4)ccc3c2)C1
InChIInChI=1S/C35H38N6O4S/c36-35(37)41-16-6-9-25(22-41)20-39-34(42)33(19-28-21-38-32-11-5-4-10-31(28)32)40-46(43,44)30-15-13-26-17-29(14-12-27(26)18-30)45-23-24-7-2-1-3-8-24/h1-5,7-8,10-15,17-18,21,25,33,38,40H,6,9,16,19-20,22-23H2,(H3,36,37)(H,39,42)/t25?,33-/m1/s1
InChIKeyQQZXDNNFMPLSMO-SARHOQKNSA-N
MW638.79 g/mol
LogP4.51
Rot. Bonds11

About (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide

(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide (PubChem CID 54242522) has the molecular formula C35H38N6O4S and a molecular weight of 638.79 g/mol. Its IUPAC name is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide
PubChem CID54242522
Molecular FormulaC35H38N6O4S
Molecular Weight638.79 g/mol
Exact Mass638.27
IUPAC Name(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide
SMILES[H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3cc(OCc4ccccc4)ccc3c2)C1
InChIInChI=1S/C35H38N6O4S/c36-35(37)41-16-6-9-25(22-41)20-39-34(42)33(19-28-21-38-32-11-5-4-10-31(28)32)40-46(43,44)30-15-13-26-17-29(14-12-27(26)18-30)45-23-24-7-2-1-3-8-24/h1-5,7-8,10-15,17-18,21,25,33,38,40H,6,9,16,19-20,22-23H2,(H3,36,37)(H,39,42)/t25?,33-/m1/s1
InChIKeyQQZXDNNFMPLSMO-SARHOQKNSA-N
XLogP4.51
TPSA153.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.79
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide?
The IUPAC name of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide (CID 54242522) is (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide.
What is the SMILES notation for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide?
The canonical SMILES for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide is [H]/N=C(\N)N1CCCC(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc3cc(OCc4ccccc4)ccc3c2)C1.
What is the InChIKey of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide?
The InChIKey is QQZXDNNFMPLSMO-SARHOQKNSA-N. The full InChI is InChI=1S/C35H38N6O4S/c36-35(37)41-16-6-9-25(22-41)20-39-34(42)33(19-28-21-38-32-11-5-4-10-31(28)32)40-46(43,44)30-15-13-26-17-29(14-12-27(26)18-30)45-23-24-7-2-1-3-8-24/h1-5,7-8,10-15,17-18,21,25,33,38,40H,6,9,16,19-20,22-23H2,(H3,36,37)(H,39,42)/t25?,33-/m1/s1.
What are the key properties of (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide?
(2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide has a molecular weight of 638.79 g/mol, XLogP of 4.51, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1-carbamimidoylpiperidin-3-yl)methyl]-3-(1H-indol-3-yl)-2-[(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]propanamide is sourced from PubChem (CID 54242522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).