cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide

C22H36BN4O5PS — CID 58165951

IUPACcis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
SMILESCCN1C(=O)CC(SCCCC(=O)CNCCCC(=O)[C@H]2CCCC[C@H]2C(=O)N/B=N/P)C1=O
InChIInChI=1S/C22H36BN4O5PS/c1-2-27-20(30)13-19(22(27)32)34-12-6-7-15(28)14-24-11-5-10-18(29)16-8-3-4-9-17(16)21(31)25-23-26-33/h16-17,19,24H,2-14,33H2,1H3,(H,25,31)/t16-,17+,19?/m0/s1
InChIKeyOSEAFNANRMZFKA-PZEDNMLSSA-N
MW510.41 g/mol
LogP1.67
Rot. Bonds15

About cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide

cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide (PubChem CID 58165951) has the molecular formula C22H36BN4O5PS and a molecular weight of 510.41 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
PubChem CID58165951
Molecular FormulaC22H36BN4O5PS
Molecular Weight510.41 g/mol
Exact Mass510.22
IUPAC Namecis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
SMILESCCN1C(=O)CC(SCCCC(=O)CNCCCC(=O)[C@H]2CCCC[C@H]2C(=O)N/B=N/P)C1=O
InChIInChI=1S/C22H36BN4O5PS/c1-2-27-20(30)13-19(22(27)32)34-12-6-7-15(28)14-24-11-5-10-18(29)16-8-3-4-9-17(16)21(31)25-23-26-33/h16-17,19,24H,2-14,33H2,1H3,(H,25,31)/t16-,17+,19?/m0/s1
InChIKeyOSEAFNANRMZFKA-PZEDNMLSSA-N
XLogP1.67
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide (CID 58165951) is cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide is CCN1C(=O)CC(SCCCC(=O)CNCCCC(=O)[C@H]2CCCC[C@H]2C(=O)N/B=N/P)C1=O.
What is the InChIKey of cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
The InChIKey is OSEAFNANRMZFKA-PZEDNMLSSA-N. The full InChI is InChI=1S/C22H36BN4O5PS/c1-2-27-20(30)13-19(22(27)32)34-12-6-7-15(28)14-24-11-5-10-18(29)16-8-3-4-9-17(16)21(31)25-23-26-33/h16-17,19,24H,2-14,33H2,1H3,(H,25,31)/t16-,17+,19?/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide has a molecular weight of 510.41 g/mol, XLogP of 1.67, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-[[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-oxopentyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide is sourced from PubChem (CID 58165951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).