4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide

C54H54N4O7 — CID 162701185

IUPAC4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide
SMILESCCN(Cc1ccc2ccccc2c1)C(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)c(OCCc4ccc(OC(C)(C)C)cc4)c3)c(OC)c2)c(OCc2ccccc2)c1
InChIInChI=1S/C54H54N4O7/c1-6-58(34-38-16-19-39-14-10-11-15-40(39)30-38)53(61)43-22-27-47(50(33-43)64-35-37-12-8-7-9-13-37)57-52(60)42-21-26-46(49(32-42)62-5)56-51(59)41-20-25-45(55)48(31-41)63-29-28-36-17-23-44(24-18-36)65-54(2,3)4/h7-27,30-33H,6,28-29,34-35,55H2,1-5H3,(H,56,59)(H,57,60)
InChIKeyMGEDYQQKLSYFRN-UHFFFAOYSA-N
MW871.05 g/mol
LogP10.98
Rot. Bonds17

About 4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide

4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide (PubChem CID 162701185) has the molecular formula C54H54N4O7 and a molecular weight of 871.05 g/mol. Its IUPAC name is 4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide.

Molecular Properties

Compound Name4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide
PubChem CID162701185
Molecular FormulaC54H54N4O7
Molecular Weight871.05 g/mol
Exact Mass870.40
IUPAC Name4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide
SMILESCCN(Cc1ccc2ccccc2c1)C(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)c(OCCc4ccc(OC(C)(C)C)cc4)c3)c(OC)c2)c(OCc2ccccc2)c1
InChIInChI=1S/C54H54N4O7/c1-6-58(34-38-16-19-39-14-10-11-15-40(39)30-38)53(61)43-22-27-47(50(33-43)64-35-37-12-8-7-9-13-37)57-52(60)42-21-26-46(49(32-42)62-5)56-51(59)41-20-25-45(55)48(31-41)63-29-28-36-17-23-44(24-18-36)65-54(2,3)4/h7-27,30-33H,6,28-29,34-35,55H2,1-5H3,(H,56,59)(H,57,60)
InChIKeyMGEDYQQKLSYFRN-UHFFFAOYSA-N
XLogP10.98
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.05
LogP ≤ 510.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide?
The IUPAC name of 4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide (CID 162701185) is 4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide.
What is the SMILES notation for 4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide?
The canonical SMILES for 4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide is CCN(Cc1ccc2ccccc2c1)C(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)c(OCCc4ccc(OC(C)(C)C)cc4)c3)c(OC)c2)c(OCc2ccccc2)c1.
What is the InChIKey of 4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide?
The InChIKey is MGEDYQQKLSYFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4O7/c1-6-58(34-38-16-19-39-14-10-11-15-40(39)30-38)53(61)43-22-27-47(50(33-43)64-35-37-12-8-7-9-13-37)57-52(60)42-21-26-46(49(32-42)62-5)56-51(59)41-20-25-45(55)48(31-41)63-29-28-36-17-23-44(24-18-36)65-54(2,3)4/h7-27,30-33H,6,28-29,34-35,55H2,1-5H3,(H,56,59)(H,57,60).
What are the key properties of 4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide?
4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide has a molecular weight of 871.05 g/mol, XLogP of 10.98, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[[4-[ethyl(naphthalen-2-ylmethyl)carbamoyl]-2-phenylmethoxyphenyl]carbamoyl]-2-methoxyphenyl]-3-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethoxy]benzamide is sourced from PubChem (CID 162701185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).