3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide

C33H54N7O9PS2 — CID 167572634

IUPAC3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide
SMILESCCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)P1(=O)NNC(=O)/C=C/SCS/C=C/C(=O)NN1
InChIInChI=1S/C33H54N7O9PS2/c1-5-26(41)9-17-38(18-10-27(42)6-2)32(47)13-21-40(22-14-33(48)39(19-11-28(43)7-3)20-12-29(44)8-4)50(49)36-34-30(45)15-23-51-25-52-24-16-31(46)35-37-50/h15-16,23-24H,5-14,17-22,25H2,1-4H3,(H,34,45)(H,35,46)(H2,36,37,49)/b23-15+,24-16+
InChIKeyFYAXSILUIISODS-DFEHQXHXSA-N
MW787.94 g/mol
LogP3.02
Rot. Bonds23

About 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide

3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide (PubChem CID 167572634) has the molecular formula C33H54N7O9PS2 and a molecular weight of 787.94 g/mol. Its IUPAC name is 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide.

Molecular Properties

Compound Name3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide
PubChem CID167572634
Molecular FormulaC33H54N7O9PS2
Molecular Weight787.94 g/mol
Exact Mass787.32
IUPAC Name3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide
SMILESCCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)P1(=O)NNC(=O)/C=C/SCS/C=C/C(=O)NN1
InChIInChI=1S/C33H54N7O9PS2/c1-5-26(41)9-17-38(18-10-27(42)6-2)32(47)13-21-40(22-14-33(48)39(19-11-28(43)7-3)20-12-29(44)8-4)50(49)36-34-30(45)15-23-51-25-52-24-16-31(46)35-37-50/h15-16,23-24H,5-14,17-22,25H2,1-4H3,(H,34,45)(H,35,46)(H2,36,37,49)/b23-15+,24-16+
InChIKeyFYAXSILUIISODS-DFEHQXHXSA-N
XLogP3.02
TPSA211.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.94
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide?
The IUPAC name of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide (CID 167572634) is 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide.
What is the SMILES notation for 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide?
The canonical SMILES for 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide is CCC(=O)CCN(CCC(=O)CC)C(=O)CCN(CCC(=O)N(CCC(=O)CC)CCC(=O)CC)P1(=O)NNC(=O)/C=C/SCS/C=C/C(=O)NN1.
What is the InChIKey of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide?
The InChIKey is FYAXSILUIISODS-DFEHQXHXSA-N. The full InChI is InChI=1S/C33H54N7O9PS2/c1-5-26(41)9-17-38(18-10-27(42)6-2)32(47)13-21-40(22-14-33(48)39(19-11-28(43)7-3)20-12-29(44)8-4)50(49)36-34-30(45)15-23-51-25-52-24-16-31(46)35-37-50/h15-16,23-24H,5-14,17-22,25H2,1-4H3,(H,34,45)(H,35,46)(H2,36,37,49)/b23-15+,24-16+.
What are the key properties of 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide?
3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide has a molecular weight of 787.94 g/mol, XLogP of 3.02, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[bis(3-oxopentyl)amino]-3-oxopropyl]-[(4E,13E)-6,9,12-trioxo-1,3-dithia-7,8,10,11-tetraza-9λ5-phosphacyclotetradeca-4,13-dien-9-yl]amino]-N,N-bis(3-oxopentyl)propanamide is sourced from PubChem (CID 167572634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).