[(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium

C24H31N6O4S+ — CID 172983143

IUPAC[(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
SMILES[H]/N=C(C)/C(CNc1nccn(C2(C(=O)NCC(=O)CSCc3ccccc3)CCCC2)c1=O)=N\[OH2+]
InChIInChI=1S/C24H30N6O4S/c1-17(25)20(29-34)14-27-21-22(32)30(12-11-26-21)24(9-5-6-10-24)23(33)28-13-19(31)16-35-15-18-7-3-2-4-8-18/h2-4,7-8,11-12,25,34H,5-6,9-10,13-16H2,1H3,(H,26,27)(H,28,33)/p+1/b25-17+,29-20-
InChIKeyJMGKSHUXOMQQEN-MZYYQLBHSA-O
MW499.62 g/mol
LogP1.66
Rot. Bonds12

About [(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium

[(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium (PubChem CID 172983143) has the molecular formula C24H31N6O4S+ and a molecular weight of 499.62 g/mol. Its IUPAC name is [(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium.

Molecular Properties

Compound Name[(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
PubChem CID172983143
Molecular FormulaC24H31N6O4S+
Molecular Weight499.62 g/mol
Exact Mass499.21
IUPAC Name[(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium
SMILES[H]/N=C(C)/C(CNc1nccn(C2(C(=O)NCC(=O)CSCc3ccccc3)CCCC2)c1=O)=N\[OH2+]
InChIInChI=1S/C24H30N6O4S/c1-17(25)20(29-34)14-27-21-22(32)30(12-11-26-21)24(9-5-6-10-24)23(33)28-13-19(31)16-35-15-18-7-3-2-4-8-18/h2-4,7-8,11-12,25,34H,5-6,9-10,13-16H2,1H3,(H,26,27)(H,28,33)/p+1/b25-17+,29-20-
InChIKeyJMGKSHUXOMQQEN-MZYYQLBHSA-O
XLogP1.66
TPSA152.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 [(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
The IUPAC name of [(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium (CID 172983143) is [(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium.
What is the SMILES notation for [(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
The canonical SMILES for [(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium is [H]/N=C(C)/C(CNc1nccn(C2(C(=O)NCC(=O)CSCc3ccccc3)CCCC2)c1=O)=N\[OH2+].
What is the InChIKey of [(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
The InChIKey is JMGKSHUXOMQQEN-MZYYQLBHSA-O. The full InChI is InChI=1S/C24H30N6O4S/c1-17(25)20(29-34)14-27-21-22(32)30(12-11-26-21)24(9-5-6-10-24)23(33)28-13-19(31)16-35-15-18-7-3-2-4-8-18/h2-4,7-8,11-12,25,34H,5-6,9-10,13-16H2,1H3,(H,26,27)(H,28,33)/p+1/b25-17+,29-20-.
What are the key properties of [(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium?
[(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium has a molecular weight of 499.62 g/mol, XLogP of 1.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-[[4-[1-[(3-benzylsulfanyl-2-oxopropyl)carbamoyl]cyclopentyl]-3-oxopyrazin-2-yl]amino]-3-iminobutan-2-ylidene]amino]oxidanium is sourced from PubChem (CID 172983143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).