(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C31H39N7O3S — CID 11365338

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@H](C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)C(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C31H39N7O3S/c1-34-24(17-20-9-3-2-4-10-20)30(41)38-16-8-13-25(38)28(40)35-23(18-21-11-7-15-37(19-21)31(32)33)27(39)29-36-22-12-5-6-14-26(22)42-29/h2-6,9-10,12,14,21,23-25,34H,7-8,11,13,15-19H2,1H3,(H3,32,33)(H,35,40)/t21-,23+,24-,25+/m1/s1
InChIKeyMBYFRIIYXOHOAM-WUEDSLEZSA-N
MW589.77 g/mol
LogP2.78
Rot. Bonds10

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 11365338) has the molecular formula C31H39N7O3S and a molecular weight of 589.77 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID11365338
Molecular FormulaC31H39N7O3S
Molecular Weight589.77 g/mol
Exact Mass589.28
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC[C@H](C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)C(=O)c2nc3ccccc3s2)C1
InChIInChI=1S/C31H39N7O3S/c1-34-24(17-20-9-3-2-4-10-20)30(41)38-16-8-13-25(38)28(40)35-23(18-21-11-7-15-37(19-21)31(32)33)27(39)29-36-22-12-5-6-14-26(22)42-29/h2-6,9-10,12,14,21,23-25,34H,7-8,11,13,15-19H2,1H3,(H3,32,33)(H,35,40)/t21-,23+,24-,25+/m1/s1
InChIKeyMBYFRIIYXOHOAM-WUEDSLEZSA-N
XLogP2.78
TPSA144.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.77
LogP ≤ 52.78
H-Bond Donors ≤ 54
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 (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 11365338) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)N1CCC[C@H](C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)C(=O)c2nc3ccccc3s2)C1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is MBYFRIIYXOHOAM-WUEDSLEZSA-N. The full InChI is InChI=1S/C31H39N7O3S/c1-34-24(17-20-9-3-2-4-10-20)30(41)38-16-8-13-25(38)28(40)35-23(18-21-11-7-15-37(19-21)31(32)33)27(39)29-36-22-12-5-6-14-26(22)42-29/h2-6,9-10,12,14,21,23-25,34H,7-8,11,13,15-19H2,1H3,(H3,32,33)(H,35,40)/t21-,23+,24-,25+/m1/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 589.77 g/mol, XLogP of 2.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-3-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-oxopropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11365338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).