(1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide

C27H46BN4O5PS — CID 58166035

IUPAC(1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
SMILESCCN1C(=O)CC(SCCCC(=O)CCCCCN(C)CCCC(=O)C2CCCC[C@H]2C(=O)N/B=N/P)C1=O
InChIInChI=1S/C27H46BN4O5PS/c1-3-32-25(35)19-24(27(32)37)39-18-10-12-20(33)11-5-4-8-16-31(2)17-9-15-23(34)21-13-6-7-14-22(21)26(36)29-28-30-38/h21-22,24H,3-19,38H2,1-2H3,(H,29,36)/t21?,22-,24?/m1/s1
InChIKeyIZTWXZHYFATIKR-XERBYJISSA-N
MW580.54 g/mol
LogP3.57
Rot. Bonds19

About (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide

(1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide (PubChem CID 58166035) has the molecular formula C27H46BN4O5PS and a molecular weight of 580.54 g/mol. Its IUPAC name is (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
PubChem CID58166035
Molecular FormulaC27H46BN4O5PS
Molecular Weight580.54 g/mol
Exact Mass580.30
IUPAC Name(1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
SMILESCCN1C(=O)CC(SCCCC(=O)CCCCCN(C)CCCC(=O)C2CCCC[C@H]2C(=O)N/B=N/P)C1=O
InChIInChI=1S/C27H46BN4O5PS/c1-3-32-25(35)19-24(27(32)37)39-18-10-12-20(33)11-5-4-8-16-31(2)17-9-15-23(34)21-13-6-7-14-22(21)26(36)29-28-30-38/h21-22,24H,3-19,38H2,1-2H3,(H,29,36)/t21?,22-,24?/m1/s1
InChIKeyIZTWXZHYFATIKR-XERBYJISSA-N
XLogP3.57
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
The IUPAC name of (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide (CID 58166035) is (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
The canonical SMILES for (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide is CCN1C(=O)CC(SCCCC(=O)CCCCCN(C)CCCC(=O)C2CCCC[C@H]2C(=O)N/B=N/P)C1=O.
What is the InChIKey of (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
The InChIKey is IZTWXZHYFATIKR-XERBYJISSA-N. The full InChI is InChI=1S/C27H46BN4O5PS/c1-3-32-25(35)19-24(27(32)37)39-18-10-12-20(33)11-5-4-8-16-31(2)17-9-15-23(34)21-13-6-7-14-22(21)26(36)29-28-30-38/h21-22,24H,3-19,38H2,1-2H3,(H,29,36)/t21?,22-,24?/m1/s1.
What are the key properties of (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
(1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide has a molecular weight of 580.54 g/mol, XLogP of 3.57, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-[[9-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-6-oxononyl]-methylamino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide is sourced from PubChem (CID 58166035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).