N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide

C24H27N7O7S — CID 67630105

IUPACN-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide
SMILES[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C(CN2C(=O)C(=O)c3ccccc32)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C24H27N7O7S/c1-28(15-7-6-12-29(13-15)24(25)26)22(33)17(14-30-18-9-3-2-8-16(18)21(32)23(30)34)27-39(37,38)20-11-5-4-10-19(20)31(35)36/h2-5,8-11,15,17,27H,6-7,12-14H2,1H3,(H3,25,26)/t15-,17?/m0/s1
InChIKeyZAKQTULGJDBZKU-MYJWUSKBSA-N
MW557.59 g/mol
LogP0.29
Rot. Bonds8

About N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide

N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide (PubChem CID 67630105) has the molecular formula C24H27N7O7S and a molecular weight of 557.59 g/mol. Its IUPAC name is N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide
PubChem CID67630105
Molecular FormulaC24H27N7O7S
Molecular Weight557.59 g/mol
Exact Mass557.17
IUPAC NameN-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide
SMILES[H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C(CN2C(=O)C(=O)c3ccccc32)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C24H27N7O7S/c1-28(15-7-6-12-29(13-15)24(25)26)22(33)17(14-30-18-9-3-2-8-16(18)21(32)23(30)34)27-39(37,38)20-11-5-4-10-19(20)31(35)36/h2-5,8-11,15,17,27H,6-7,12-14H2,1H3,(H3,25,26)/t15-,17?/m0/s1
InChIKeyZAKQTULGJDBZKU-MYJWUSKBSA-N
XLogP0.29
TPSA200.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide?
The IUPAC name of N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide (CID 67630105) is N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide is [H]/N=C(\N)N1CCC[C@H](N(C)C(=O)C(CN2C(=O)C(=O)c3ccccc32)NS(=O)(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide?
The InChIKey is ZAKQTULGJDBZKU-MYJWUSKBSA-N. The full InChI is InChI=1S/C24H27N7O7S/c1-28(15-7-6-12-29(13-15)24(25)26)22(33)17(14-30-18-9-3-2-8-16(18)21(32)23(30)34)27-39(37,38)20-11-5-4-10-19(20)31(35)36/h2-5,8-11,15,17,27H,6-7,12-14H2,1H3,(H3,25,26)/t15-,17?/m0/s1.
What are the key properties of N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide?
N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide has a molecular weight of 557.59 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-(2,3-dioxoindol-1-yl)-N-methyl-2-[(2-nitrophenyl)sulfonylamino]propanamide is sourced from PubChem (CID 67630105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).