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

C22H37BN5O5PS — CID 58165939

IUPACcis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
SMILESCCN1C(=O)CC(SCCNC(=O)CCNCCCC(=O)[C@H]2CCCC[C@H]2C(=O)N/B=N/P)C1=O
InChIInChI=1S/C22H37BN5O5PS/c1-2-28-20(31)14-18(22(28)33)35-13-12-25-19(30)9-11-24-10-5-8-17(29)15-6-3-4-7-16(15)21(32)26-23-27-34/h15-16,18,24H,2-14,34H2,1H3,(H,25,30)(H,26,32)/t15-,16+,18?/m0/s1
InChIKeyKWHUHOVXOYWTPX-SWQDIRLTSA-N
MW525.42 g/mol
LogP0.83
Rot. Bonds15

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

cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide (PubChem CID 58165939) has the molecular formula C22H37BN5O5PS and a molecular weight of 525.42 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
PubChem CID58165939
Molecular FormulaC22H37BN5O5PS
Molecular Weight525.42 g/mol
Exact Mass525.23
IUPAC Namecis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide
SMILESCCN1C(=O)CC(SCCNC(=O)CCNCCCC(=O)[C@H]2CCCC[C@H]2C(=O)N/B=N/P)C1=O
InChIInChI=1S/C22H37BN5O5PS/c1-2-28-20(31)14-18(22(28)33)35-13-12-25-19(30)9-11-24-10-5-8-17(29)15-6-3-4-7-16(15)21(32)26-23-27-34/h15-16,18,24H,2-14,34H2,1H3,(H,25,30)(H,26,32)/t15-,16+,18?/m0/s1
InChIKeyKWHUHOVXOYWTPX-SWQDIRLTSA-N
XLogP0.83
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.42
LogP ≤ 50.83
H-Bond Donors ≤ 53
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 cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide (CID 58165939) is cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide is CCN1C(=O)CC(SCCNC(=O)CCNCCCC(=O)[C@H]2CCCC[C@H]2C(=O)N/B=N/P)C1=O.
What is the InChIKey of cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
The InChIKey is KWHUHOVXOYWTPX-SWQDIRLTSA-N. The full InChI is InChI=1S/C22H37BN5O5PS/c1-2-28-20(31)14-18(22(28)33)35-13-12-25-19(30)9-11-24-10-5-8-17(29)15-6-3-4-7-16(15)21(32)26-23-27-34/h15-16,18,24H,2-14,34H2,1H3,(H,25,30)(H,26,32)/t15-,16+,18?/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide?
cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide has a molecular weight of 525.42 g/mol, XLogP of 0.83, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-[[3-[2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-3-oxopropyl]amino]butanoyl]-N-phosphanyliminoboranylcyclohexane-1-carboxamide is sourced from PubChem (CID 58165939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).