(2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide

C24H39N9O5S — CID 10257345

IUPAC(2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide
SMILES[H]/N=C(\N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(/C(N)=N/[H])C2O)CC1
InChIInChI=1S/C24H39N9O5S/c25-23(26)32-11-8-16(9-12-32)13-19(31-39(37,38)15-17-5-2-1-3-6-17)21(35)29-14-20(34)30-18-7-4-10-33(22(18)36)24(27)28/h1-3,5-6,16,18-19,22,31,36H,4,7-15H2,(H3,25,26)(H3,27,28)(H,29,35)(H,30,34)/t18-,19+,22?/m0/s1
InChIKeyYJVLFHYWRIVBEF-ZKTCVHQMSA-N
MW565.70 g/mol
LogP-1.62
Rot. Bonds10

About (2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide

(2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide (PubChem CID 10257345) has the molecular formula C24H39N9O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is (2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide
PubChem CID10257345
Molecular FormulaC24H39N9O5S
Molecular Weight565.70 g/mol
Exact Mass565.28
IUPAC Name(2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide
SMILES[H]/N=C(\N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(/C(N)=N/[H])C2O)CC1
InChIInChI=1S/C24H39N9O5S/c25-23(26)32-11-8-16(9-12-32)13-19(31-39(37,38)15-17-5-2-1-3-6-17)21(35)29-14-20(34)30-18-7-4-10-33(22(18)36)24(27)28/h1-3,5-6,16,18-19,22,31,36H,4,7-15H2,(H3,25,26)(H3,27,28)(H,29,35)(H,30,34)/t18-,19+,22?/m0/s1
InChIKeyYJVLFHYWRIVBEF-ZKTCVHQMSA-N
XLogP-1.62
TPSA230.82 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 5-1.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide?
The IUPAC name of (2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide (CID 10257345) is (2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide.
What is the SMILES notation for (2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide?
The canonical SMILES for (2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide is [H]/N=C(\N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)NCC(=O)N[C@H]2CCCN(/C(N)=N/[H])C2O)CC1.
What is the InChIKey of (2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide?
The InChIKey is YJVLFHYWRIVBEF-ZKTCVHQMSA-N. The full InChI is InChI=1S/C24H39N9O5S/c25-23(26)32-11-8-16(9-12-32)13-19(31-39(37,38)15-17-5-2-1-3-6-17)21(35)29-14-20(34)30-18-7-4-10-33(22(18)36)24(27)28/h1-3,5-6,16,18-19,22,31,36H,4,7-15H2,(H3,25,26)(H3,27,28)(H,29,35)(H,30,34)/t18-,19+,22?/m0/s1.
What are the key properties of (2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide?
(2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide has a molecular weight of 565.70 g/mol, XLogP of -1.62, 10 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfonylamino)-N-[2-[[(3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]amino]-2-oxoethyl]-3-(1-carbamimidoylpiperidin-4-yl)propanamide is sourced from PubChem (CID 10257345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).