4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid

C45H45N3O5 — CID 10794888

IUPAC4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C45H45N3O5/c49-41(47-31-16-14-30(15-17-31)44(52)53)36(21-26-8-2-1-3-9-26)48-43(51)40-38-34-12-6-4-10-32(34)37(33-11-5-7-13-35(33)38)39(40)42(50)46-25-45-22-27-18-28(23-45)20-29(19-27)24-45/h1-17,27-29,36-40H,18-25H2,(H,46,50)(H,47,49)(H,48,51)(H,52,53)/t27?,28?,29?,36-,37?,38?,39?,40?,45?/m0/s1
InChIKeyBHJMRSIHXIHXAS-LJHSRLDXSA-N
MW707.87 g/mol
LogP6.91
Rot. Bonds10

About 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid

4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 10794888) has the molecular formula C45H45N3O5 and a molecular weight of 707.87 g/mol. Its IUPAC name is 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid
PubChem CID10794888
Molecular FormulaC45H45N3O5
Molecular Weight707.87 g/mol
Exact Mass707.34
IUPAC Name4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C45H45N3O5/c49-41(47-31-16-14-30(15-17-31)44(52)53)36(21-26-8-2-1-3-9-26)48-43(51)40-38-34-12-6-4-10-32(34)37(33-11-5-7-13-35(33)38)39(40)42(50)46-25-45-22-27-18-28(23-45)20-29(19-27)24-45/h1-17,27-29,36-40H,18-25H2,(H,46,50)(H,47,49)(H,48,51)(H,52,53)/t27?,28?,29?,36-,37?,38?,39?,40?,45?/m0/s1
InChIKeyBHJMRSIHXIHXAS-LJHSRLDXSA-N
XLogP6.91
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 56.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid (CID 10794888) is 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is BHJMRSIHXIHXAS-LJHSRLDXSA-N. The full InChI is InChI=1S/C45H45N3O5/c49-41(47-31-16-14-30(15-17-31)44(52)53)36(21-26-8-2-1-3-9-26)48-43(51)40-38-34-12-6-4-10-32(34)37(33-11-5-7-13-35(33)38)39(40)42(50)46-25-45-22-27-18-28(23-45)20-29(19-27)24-45/h1-17,27-29,36-40H,18-25H2,(H,46,50)(H,47,49)(H,48,51)(H,52,53)/t27?,28?,29?,36-,37?,38?,39?,40?,45?/m0/s1.
What are the key properties of 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid?
4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 707.87 g/mol, XLogP of 6.91, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 10794888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).