[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate

C27H36N6O6S — CID 67673199

IUPAC[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate
SMILES[H]/N=C(\N)N1CCC[C@H](OC(=O)C(C)N(CC2CC2)C(=O)[C@H](CC(N)=O)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C27H36N6O6S/c1-17(26(36)39-21-7-4-12-32(16-21)27(29)30)33(15-18-8-9-18)25(35)23(14-24(28)34)31-40(37,38)22-11-10-19-5-2-3-6-20(19)13-22/h2-3,5-6,10-11,13,17-18,21,23,31H,4,7-9,12,14-16H2,1H3,(H2,28,34)(H3,29,30)/t17?,21-,23-/m0/s1
InChIKeyTXEDGCYJNSPDKG-ZONZVIQZSA-N
MW572.69 g/mol
LogP0.89
Rot. Bonds11

About [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate

[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate (PubChem CID 67673199) has the molecular formula C27H36N6O6S and a molecular weight of 572.69 g/mol. Its IUPAC name is [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate.

Molecular Properties

Compound Name[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate
PubChem CID67673199
Molecular FormulaC27H36N6O6S
Molecular Weight572.69 g/mol
Exact Mass572.24
IUPAC Name[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate
SMILES[H]/N=C(\N)N1CCC[C@H](OC(=O)C(C)N(CC2CC2)C(=O)[C@H](CC(N)=O)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C27H36N6O6S/c1-17(26(36)39-21-7-4-12-32(16-21)27(29)30)33(15-18-8-9-18)25(35)23(14-24(28)34)31-40(37,38)22-11-10-19-5-2-3-6-20(19)13-22/h2-3,5-6,10-11,13,17-18,21,23,31H,4,7-9,12,14-16H2,1H3,(H2,28,34)(H3,29,30)/t17?,21-,23-/m0/s1
InChIKeyTXEDGCYJNSPDKG-ZONZVIQZSA-N
XLogP0.89
TPSA188.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 50.89
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 [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate?
The IUPAC name of [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate (CID 67673199) is [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate.
What is the SMILES notation for [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate?
The canonical SMILES for [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate is [H]/N=C(\N)N1CCC[C@H](OC(=O)C(C)N(CC2CC2)C(=O)[C@H](CC(N)=O)NS(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate?
The InChIKey is TXEDGCYJNSPDKG-ZONZVIQZSA-N. The full InChI is InChI=1S/C27H36N6O6S/c1-17(26(36)39-21-7-4-12-32(16-21)27(29)30)33(15-18-8-9-18)25(35)23(14-24(28)34)31-40(37,38)22-11-10-19-5-2-3-6-20(19)13-22/h2-3,5-6,10-11,13,17-18,21,23,31H,4,7-9,12,14-16H2,1H3,(H2,28,34)(H3,29,30)/t17?,21-,23-/m0/s1.
What are the key properties of [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate?
[(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate has a molecular weight of 572.69 g/mol, XLogP of 0.89, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-carbamimidoylpiperidin-3-yl] 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-(cyclopropylmethyl)amino]propanoate is sourced from PubChem (CID 67673199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).