(3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide

C26H36N6O5S — CID 71461597

IUPAC(3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)O)C1
InChIInChI=1S/C26H36N6O5S/c1-17(33)23(30-38(36,37)22-11-10-18-6-2-3-7-19(18)14-22)25(35)32-13-5-9-21(32)15-29-24(34)20-8-4-12-31(16-20)26(27)28/h2-3,6-7,10-11,14,17,20-21,23,30,33H,4-5,8-9,12-13,15-16H2,1H3,(H3,27,28)(H,29,34)/t17?,20-,21-,23+/m0/s1
InChIKeyIGCVNMRFJLQZJS-BZGOQROHSA-N
MW544.68 g/mol
LogP0.58
Rot. Bonds8

About (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide

(3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 71461597) has the molecular formula C26H36N6O5S and a molecular weight of 544.68 g/mol. Its IUPAC name is (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide
PubChem CID71461597
Molecular FormulaC26H36N6O5S
Molecular Weight544.68 g/mol
Exact Mass544.25
IUPAC Name(3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)O)C1
InChIInChI=1S/C26H36N6O5S/c1-17(33)23(30-38(36,37)22-11-10-18-6-2-3-7-19(18)14-22)25(35)32-13-5-9-21(32)15-29-24(34)20-8-4-12-31(16-20)26(27)28/h2-3,6-7,10-11,14,17,20-21,23,30,33H,4-5,8-9,12-13,15-16H2,1H3,(H3,27,28)(H,29,34)/t17?,20-,21-,23+/m0/s1
InChIKeyIGCVNMRFJLQZJS-BZGOQROHSA-N
XLogP0.58
TPSA168.92 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 50.58
H-Bond Donors ≤ 55
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 (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide (CID 71461597) is (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide is [H]/N=C(\N)N1CCC[C@H](C(=O)NC[C@@H]2CCCN2C(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)O)C1.
What is the InChIKey of (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is IGCVNMRFJLQZJS-BZGOQROHSA-N. The full InChI is InChI=1S/C26H36N6O5S/c1-17(33)23(30-38(36,37)22-11-10-18-6-2-3-7-19(18)14-22)25(35)32-13-5-9-21(32)15-29-24(34)20-8-4-12-31(16-20)26(27)28/h2-3,6-7,10-11,14,17,20-21,23,30,33H,4-5,8-9,12-13,15-16H2,1H3,(H3,27,28)(H,29,34)/t17?,20-,21-,23+/m0/s1.
What are the key properties of (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide?
(3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 0.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-carbamimidoyl-N-[[(2S)-1-[(2R)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)butanoyl]pyrrolidin-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 71461597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).