2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide

C25H35N7O6S — CID 166455733

IUPAC2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
SMILESCNC(=O)C(=O)CCC(NC(=O)/C(SN)=C(\C)N)C(=O)Nc1cccn(CC(=O)NC2CC3CCC2C3)c1=O
InChIInChI=1S/C25H35N7O6S/c1-13(26)21(39-27)24(37)30-16(7-8-19(33)23(36)28-2)22(35)31-17-4-3-9-32(25(17)38)12-20(34)29-18-11-14-5-6-15(18)10-14/h3-4,9,14-16,18H,5-8,10-12,26-27H2,1-2H3,(H,28,36)(H,29,34)(H,30,37)(H,31,35)/b21-13-
InChIKeyLFCDFXVQSWHCRZ-BKUYFWCQSA-N
MW561.67 g/mol
LogP-0.53
Rot. Bonds12

About 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide

2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide (PubChem CID 166455733) has the molecular formula C25H35N7O6S and a molecular weight of 561.67 g/mol. Its IUPAC name is 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide.

Molecular Properties

Compound Name2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
PubChem CID166455733
Molecular FormulaC25H35N7O6S
Molecular Weight561.67 g/mol
Exact Mass561.24
IUPAC Name2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide
SMILESCNC(=O)C(=O)CCC(NC(=O)/C(SN)=C(\C)N)C(=O)Nc1cccn(CC(=O)NC2CC3CCC2C3)c1=O
InChIInChI=1S/C25H35N7O6S/c1-13(26)21(39-27)24(37)30-16(7-8-19(33)23(36)28-2)22(35)31-17-4-3-9-32(25(17)38)12-20(34)29-18-11-14-5-6-15(18)10-14/h3-4,9,14-16,18H,5-8,10-12,26-27H2,1-2H3,(H,28,36)(H,29,34)(H,30,37)(H,31,35)/b21-13-
InChIKeyLFCDFXVQSWHCRZ-BKUYFWCQSA-N
XLogP-0.53
TPSA207.51 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
The IUPAC name of 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide (CID 166455733) is 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide.
What is the SMILES notation for 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
The canonical SMILES for 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide is CNC(=O)C(=O)CCC(NC(=O)/C(SN)=C(\C)N)C(=O)Nc1cccn(CC(=O)NC2CC3CCC2C3)c1=O.
What is the InChIKey of 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
The InChIKey is LFCDFXVQSWHCRZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H35N7O6S/c1-13(26)21(39-27)24(37)30-16(7-8-19(33)23(36)28-2)22(35)31-17-4-3-9-32(25(17)38)12-20(34)29-18-11-14-5-6-15(18)10-14/h3-4,9,14-16,18H,5-8,10-12,26-27H2,1-2H3,(H,28,36)(H,29,34)(H,30,37)(H,31,35)/b21-13-.
What are the key properties of 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide?
2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide has a molecular weight of 561.67 g/mol, XLogP of -0.53, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-N-[1-[2-(2-bicyclo[2.2.1]heptanylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-methyl-5-oxohexanediamide is sourced from PubChem (CID 166455733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).