4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide

C27H41N4O6PS — CID 155136303

IUPAC4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
SMILESC#CCNC(=O)CCC(CCC(=O)NCC#C)(CCC(=O)NCC#C)NC(=O)CCCCOP(O)(=S)C(C)C
InChIInChI=1S/C27H41N4O6PS/c1-6-18-28-23(32)12-15-27(16-13-24(33)29-19-7-2,17-14-25(34)30-20-8-3)31-26(35)11-9-10-21-37-38(36,39)22(4)5/h1-3,22H,9-21H2,4-5H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)(H,36,39)
InChIKeyNNWWDZRDIVMWCX-UHFFFAOYSA-N
MW580.69 g/mol
LogP1.33
Rot. Bonds20

About 4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide

4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide (PubChem CID 155136303) has the molecular formula C27H41N4O6PS and a molecular weight of 580.69 g/mol. Its IUPAC name is 4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide.

Molecular Properties

Compound Name4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
PubChem CID155136303
Molecular FormulaC27H41N4O6PS
Molecular Weight580.69 g/mol
Exact Mass580.25
IUPAC Name4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide
SMILESC#CCNC(=O)CCC(CCC(=O)NCC#C)(CCC(=O)NCC#C)NC(=O)CCCCOP(O)(=S)C(C)C
InChIInChI=1S/C27H41N4O6PS/c1-6-18-28-23(32)12-15-27(16-13-24(33)29-19-7-2,17-14-25(34)30-20-8-3)31-26(35)11-9-10-21-37-38(36,39)22(4)5/h1-3,22H,9-21H2,4-5H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)(H,36,39)
InChIKeyNNWWDZRDIVMWCX-UHFFFAOYSA-N
XLogP1.33
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide?
The IUPAC name of 4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide (CID 155136303) is 4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide.
What is the SMILES notation for 4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide?
The canonical SMILES for 4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide is C#CCNC(=O)CCC(CCC(=O)NCC#C)(CCC(=O)NCC#C)NC(=O)CCCCOP(O)(=S)C(C)C.
What is the InChIKey of 4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide?
The InChIKey is NNWWDZRDIVMWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N4O6PS/c1-6-18-28-23(32)12-15-27(16-13-24(33)29-19-7-2,17-14-25(34)30-20-8-3)31-26(35)11-9-10-21-37-38(36,39)22(4)5/h1-3,22H,9-21H2,4-5H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)(H,36,39).
What are the key properties of 4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide?
4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide has a molecular weight of 580.69 g/mol, XLogP of 1.33, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[hydroxy(propan-2-yl)phosphinothioyl]oxypentanoylamino]-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide is sourced from PubChem (CID 155136303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).