[3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid

C12H26N4O17P4S — CID 87469930

IUPAC[3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid
SMILESNC(=O)C(CC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(C(N)=O)(C(S)C(=O)NP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H26N4O17P4S/c13-8(18)5(4-6(17)15-3-1-2-11(21,34(22,23)24)35(25,26)27)12(10(14)20,36(28,29)30)7(38)9(19)16-37(31,32)33/h5,7,21,38H,1-4H2,(H2,13,18)(H2,14,20)(H,15,17)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H3,16,19,31,32,33)
InChIKeyPMYWNWUGYVVXOE-UHFFFAOYSA-N
MW654.31 g/mol
LogP-4.72
Rot. Bonds15

About [3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid

[3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid (PubChem CID 87469930) has the molecular formula C12H26N4O17P4S and a molecular weight of 654.31 g/mol. Its IUPAC name is [3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid
PubChem CID87469930
Molecular FormulaC12H26N4O17P4S
Molecular Weight654.31 g/mol
Exact Mass654.00
IUPAC Name[3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid
SMILESNC(=O)C(CC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(C(N)=O)(C(S)C(=O)NP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C12H26N4O17P4S/c13-8(18)5(4-6(17)15-3-1-2-11(21,34(22,23)24)35(25,26)27)12(10(14)20,36(28,29)30)7(38)9(19)16-37(31,32)33/h5,7,21,38H,1-4H2,(H2,13,18)(H2,14,20)(H,15,17)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H3,16,19,31,32,33)
InChIKeyPMYWNWUGYVVXOE-UHFFFAOYSA-N
XLogP-4.72
TPSA394.73 Ų
H-Bond Donors14
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.31
LogP ≤ 5-4.72
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid?
The IUPAC name of [3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid (CID 87469930) is [3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid.
What is the SMILES notation for [3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid?
The canonical SMILES for [3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid is NC(=O)C(CC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)C(C(N)=O)(C(S)C(=O)NP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid?
The InChIKey is PMYWNWUGYVVXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O17P4S/c13-8(18)5(4-6(17)15-3-1-2-11(21,34(22,23)24)35(25,26)27)12(10(14)20,36(28,29)30)7(38)9(19)16-37(31,32)33/h5,7,21,38H,1-4H2,(H2,13,18)(H2,14,20)(H,15,17)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H3,16,19,31,32,33).
What are the key properties of [3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid?
[3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid has a molecular weight of 654.31 g/mol, XLogP of -4.72, 15 rotatable bonds, 14 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dicarbamoyl-6-[(4-hydroxy-4,4-diphosphonobutyl)amino]-1,6-dioxo-1-(phosphonoamino)-2-sulfanylhexan-3-yl]phosphonic acid is sourced from PubChem (CID 87469930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).