N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide

C63H52N6O9S — CID 164779955

IUPACN-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide
SMILESCC(=O)NC(=O)CCCCOc1ccc2c(c1)C1(N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NC5(N7)c6ccccc6-c6ccc(OCCCCC(=O)NS(C)(=O)=O)cc65)=C4O)ccc4cccc(c34)N1)c1ccccc1-2
InChIInChI=1S/C63H52N6O9S/c1-35(70)64-52(71)21-7-9-31-77-38-25-29-42-40-15-3-5-17-46(40)62(48(42)33-38)65-50-19-11-13-36-23-27-44(58(67-62)54(36)50)56-60(73)57(61(56)74)45-28-24-37-14-12-20-51-55(37)59(45)68-63(66-51)47-18-6-4-16-41(47)43-30-26-39(34-49(43)63)78-32-10-8-22-53(72)69-79(2,75)76/h3-6,11-20,23-30,33-34,65-66,68,73H,7-10,21-22,31-32H2,1-2H3,(H,69,72)(H,64,70,71)/b56-44-
InChIKeyLAVXWLZVNSGHLN-YYJMEGNYSA-N
MW1069.21 g/mol
LogP9.18
Rot. Bonds14

About N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide

N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide (PubChem CID 164779955) has the molecular formula C63H52N6O9S and a molecular weight of 1069.21 g/mol. Its IUPAC name is N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide.

Molecular Properties

Compound NameN-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide
PubChem CID164779955
Molecular FormulaC63H52N6O9S
Molecular Weight1069.21 g/mol
Exact Mass1068.35
IUPAC NameN-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide
SMILESCC(=O)NC(=O)CCCCOc1ccc2c(c1)C1(N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NC5(N7)c6ccccc6-c6ccc(OCCCCC(=O)NS(C)(=O)=O)cc65)=C4O)ccc4cccc(c34)N1)c1ccccc1-2
InChIInChI=1S/C63H52N6O9S/c1-35(70)64-52(71)21-7-9-31-77-38-25-29-42-40-15-3-5-17-46(40)62(48(42)33-38)65-50-19-11-13-36-23-27-44(58(67-62)54(36)50)56-60(73)57(61(56)74)45-28-24-37-14-12-20-51-55(37)59(45)68-63(66-51)47-18-6-4-16-41(47)43-30-26-39(34-49(43)63)78-32-10-8-22-53(72)69-79(2,75)76/h3-6,11-20,23-30,33-34,65-66,68,73H,7-10,21-22,31-32H2,1-2H3,(H,69,72)(H,64,70,71)/b56-44-
InChIKeyLAVXWLZVNSGHLN-YYJMEGNYSA-N
XLogP9.18
TPSA213.62 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001069.21
LogP ≤ 59.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide?
The IUPAC name of N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide (CID 164779955) is N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide.
What is the SMILES notation for N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide?
The canonical SMILES for N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide is CC(=O)NC(=O)CCCCOc1ccc2c(c1)C1(N=c3/c(=C4\C(=O)C(c5ccc6cccc7c6c5NC5(N7)c6ccccc6-c6ccc(OCCCCC(=O)NS(C)(=O)=O)cc65)=C4O)ccc4cccc(c34)N1)c1ccccc1-2.
What is the InChIKey of N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide?
The InChIKey is LAVXWLZVNSGHLN-YYJMEGNYSA-N. The full InChI is InChI=1S/C63H52N6O9S/c1-35(70)64-52(71)21-7-9-31-77-38-25-29-42-40-15-3-5-17-46(40)62(48(42)33-38)65-50-19-11-13-36-23-27-44(58(67-62)54(36)50)56-60(73)57(61(56)74)45-28-24-37-14-12-20-51-55(37)59(45)68-63(66-51)47-18-6-4-16-41(47)43-30-26-39(34-49(43)63)78-32-10-8-22-53(72)69-79(2,75)76/h3-6,11-20,23-30,33-34,65-66,68,73H,7-10,21-22,31-32H2,1-2H3,(H,69,72)(H,64,70,71)/b56-44-.
What are the key properties of N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide?
N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide has a molecular weight of 1069.21 g/mol, XLogP of 9.18, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-5-[(4Z)-4-[2-hydroxy-3-[2'-[5-(methanesulfonamido)-5-oxopentoxy]spiro[1,3-dihydroperimidine-2,9'-fluorene]-4-yl]-4-oxocyclobut-2-en-1-ylidene]spiro[1H-perimidine-2,9'-fluorene]-2'-yl]oxypentanamide is sourced from PubChem (CID 164779955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).