2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate

C88H72N8O14 — CID 59271198

IUPAC2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate
SMILESCC(=O)O/N=C(\C(=O)OCC(C)C)c1ccc(-n2c3ccc(C(=O)c4cccc5ccccc45)cc3c3cc(/C(=N\OC(C)=O)C(=O)N(C)CCN(C)C(=O)/C(=N/OC(C)=O)c4ccc5c(c4)c4cc(C(=O)c6cccc7ccccc67)ccc4n5-c4ccc(/C(Cc5ccccc5)=N/OC(C)=O)cc4)ccc32)cc1
InChIInChI=1S/C88H72N8O14/c1-52(2)51-106-88(105)83(92-110-56(6)100)61-30-38-67(39-31-61)96-78-41-33-63(48-73(78)75-50-65(35-43-80(75)96)85(102)71-27-17-23-59-21-13-15-25-69(59)71)82(91-109-55(5)99)87(104)94(8)45-44-93(7)86(103)81(90-108-54(4)98)62-32-40-77-72(47-62)74-49-64(84(101)70-26-16-22-58-20-12-14-24-68(58)70)34-42-79(74)95(77)66-36-28-60(29-37-66)76(89-107-53(3)97)46-57-18-10-9-11-19-57/h9-43,47-50,52H,44-46,51H2,1-8H3/b89-76+,90-81+,91-82+,92-83-
InChIKeyIUBADYPHXDPTEU-LTNJFMHJSA-N
MW1465.59 g/mol
LogP14.78
Rot. Bonds24

About 2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate

2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate (PubChem CID 59271198) has the molecular formula C88H72N8O14 and a molecular weight of 1465.59 g/mol. Its IUPAC name is 2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate.

Molecular Properties

Compound Name2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate
PubChem CID59271198
Molecular FormulaC88H72N8O14
Molecular Weight1465.59 g/mol
Exact Mass1464.52
IUPAC Name2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate
SMILESCC(=O)O/N=C(\C(=O)OCC(C)C)c1ccc(-n2c3ccc(C(=O)c4cccc5ccccc45)cc3c3cc(/C(=N\OC(C)=O)C(=O)N(C)CCN(C)C(=O)/C(=N/OC(C)=O)c4ccc5c(c4)c4cc(C(=O)c6cccc7ccccc67)ccc4n5-c4ccc(/C(Cc5ccccc5)=N/OC(C)=O)cc4)ccc32)cc1
InChIInChI=1S/C88H72N8O14/c1-52(2)51-106-88(105)83(92-110-56(6)100)61-30-38-67(39-31-61)96-78-41-33-63(48-73(78)75-50-65(35-43-80(75)96)85(102)71-27-17-23-59-21-13-15-25-69(59)71)82(91-109-55(5)99)87(104)94(8)45-44-93(7)86(103)81(90-108-54(4)98)62-32-40-77-72(47-62)74-49-64(84(101)70-26-16-22-58-20-12-14-24-68(58)70)34-42-79(74)95(77)66-36-28-60(29-37-66)76(89-107-53(3)97)46-57-18-10-9-11-19-57/h9-43,47-50,52H,44-46,51H2,1-8H3/b89-76+,90-81+,91-82+,92-83-
InChIKeyIUBADYPHXDPTEU-LTNJFMHJSA-N
XLogP14.78
TPSA265.56 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.59
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate?
The IUPAC name of 2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate (CID 59271198) is 2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate.
What is the SMILES notation for 2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate?
The canonical SMILES for 2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate is CC(=O)O/N=C(\C(=O)OCC(C)C)c1ccc(-n2c3ccc(C(=O)c4cccc5ccccc45)cc3c3cc(/C(=N\OC(C)=O)C(=O)N(C)CCN(C)C(=O)/C(=N/OC(C)=O)c4ccc5c(c4)c4cc(C(=O)c6cccc7ccccc67)ccc4n5-c4ccc(/C(Cc5ccccc5)=N/OC(C)=O)cc4)ccc32)cc1.
What is the InChIKey of 2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate?
The InChIKey is IUBADYPHXDPTEU-LTNJFMHJSA-N. The full InChI is InChI=1S/C88H72N8O14/c1-52(2)51-106-88(105)83(92-110-56(6)100)61-30-38-67(39-31-61)96-78-41-33-63(48-73(78)75-50-65(35-43-80(75)96)85(102)71-27-17-23-59-21-13-15-25-69(59)71)82(91-109-55(5)99)87(104)94(8)45-44-93(7)86(103)81(90-108-54(4)98)62-32-40-77-72(47-62)74-49-64(84(101)70-26-16-22-58-20-12-14-24-68(58)70)34-42-79(74)95(77)66-36-28-60(29-37-66)76(89-107-53(3)97)46-57-18-10-9-11-19-57/h9-43,47-50,52H,44-46,51H2,1-8H3/b89-76+,90-81+,91-82+,92-83-.
What are the key properties of 2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate?
2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate has a molecular weight of 1465.59 g/mol, XLogP of 14.78, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2Z)-2-[4-[3-[(E)-N-acetyloxy-C-[2-[[(2E)-2-[9-[4-[(E)-N-acetyloxy-C-benzylcarbonimidoyl]phenyl]-6-(naphthalene-1-carbonyl)carbazol-3-yl]-2-acetyloxyiminoacetyl]-methylamino]ethyl-methylcarbamoyl]carbonimidoyl]-6-(naphthalene-1-carbonyl)carbazol-9-yl]phenyl]-2-acetyloxyiminoacetate is sourced from PubChem (CID 59271198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).