[4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid

C45H44N10O17P4 — CID 10351436

IUPAC[4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cn(C)cc4C(=O)Nc4ccc(P(=O)(O)O)c5cc(P(=O)(O)O)ccc45)n(C)c3)cn2C)c(C(=O)Nc2ccc(P(=O)(O)O)c3cc(P(=O)(O)O)ccc23)c1
InChIInChI=1S/C45H44N10O17P4/c1-52-19-31(41(56)48-33-9-11-39(75(67,68)69)29-15-25(73(61,62)63)5-7-27(29)33)35(21-52)50-43(58)37-13-23(17-54(37)3)46-45(60)47-24-14-38(55(4)18-24)44(59)51-36-22-53(2)20-32(36)42(57)49-34-10-12-40(76(70,71)72)30-16-26(74(64,65)66)6-8-28(30)34/h5-22H,1-4H3,(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H2,46,47,60)(H2,61,62,63)(H2,64,65,66)(H2,67,68,69)(H2,70,71,72)
InChIKeyUKYZMAKKAGRLLN-UHFFFAOYSA-N
MW1120.80 g/mol
LogP3.21
Rot. Bonds14

About [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid

[4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid (PubChem CID 10351436) has the molecular formula C45H44N10O17P4 and a molecular weight of 1120.80 g/mol. Its IUPAC name is [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid.

Molecular Properties

Compound Name[4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid
PubChem CID10351436
Molecular FormulaC45H44N10O17P4
Molecular Weight1120.80 g/mol
Exact Mass1120.18
IUPAC Name[4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid
SMILESCn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cn(C)cc4C(=O)Nc4ccc(P(=O)(O)O)c5cc(P(=O)(O)O)ccc45)n(C)c3)cn2C)c(C(=O)Nc2ccc(P(=O)(O)O)c3cc(P(=O)(O)O)ccc23)c1
InChIInChI=1S/C45H44N10O17P4/c1-52-19-31(41(56)48-33-9-11-39(75(67,68)69)29-15-25(73(61,62)63)5-7-27(29)33)35(21-52)50-43(58)37-13-23(17-54(37)3)46-45(60)47-24-14-38(55(4)18-24)44(59)51-36-22-53(2)20-32(36)42(57)49-34-10-12-40(76(70,71)72)30-16-26(74(64,65)66)6-8-28(30)34/h5-22H,1-4H3,(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H2,46,47,60)(H2,61,62,63)(H2,64,65,66)(H2,67,68,69)(H2,70,71,72)
InChIKeyUKYZMAKKAGRLLN-UHFFFAOYSA-N
XLogP3.21
TPSA407.37 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.80
LogP ≤ 53.21
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid?
The IUPAC name of [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid (CID 10351436) is [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid.
What is the SMILES notation for [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid?
The canonical SMILES for [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid is Cn1cc(NC(=O)c2cc(NC(=O)Nc3cc(C(=O)Nc4cn(C)cc4C(=O)Nc4ccc(P(=O)(O)O)c5cc(P(=O)(O)O)ccc45)n(C)c3)cn2C)c(C(=O)Nc2ccc(P(=O)(O)O)c3cc(P(=O)(O)O)ccc23)c1.
What is the InChIKey of [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid?
The InChIKey is UKYZMAKKAGRLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N10O17P4/c1-52-19-31(41(56)48-33-9-11-39(75(67,68)69)29-15-25(73(61,62)63)5-7-27(29)33)35(21-52)50-43(58)37-13-23(17-54(37)3)46-45(60)47-24-14-38(55(4)18-24)44(59)51-36-22-53(2)20-32(36)42(57)49-34-10-12-40(76(70,71)72)30-16-26(74(64,65)66)6-8-28(30)34/h5-22H,1-4H3,(H,48,56)(H,49,57)(H,50,58)(H,51,59)(H2,46,47,60)(H2,61,62,63)(H2,64,65,66)(H2,67,68,69)(H2,70,71,72).
What are the key properties of [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid?
[4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid has a molecular weight of 1120.80 g/mol, XLogP of 3.21, 14 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[4-[[5-[[4-[(4,6-diphosphononaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]-7-phosphononaphthalen-1-yl]phosphonic acid is sourced from PubChem (CID 10351436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).