3-[[(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 10771043

IUPAC3-[[(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)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C45H45N3O5/c49-41(47-31-12-8-11-30(21-31)44(52)53)36(20-26-9-2-1-3-10-26)48-43(51)40-38-34-15-6-4-13-32(34)37(33-14-5-7-16-35(33)38)39(40)42(50)46-25-45-22-27-17-28(23-45)19-29(18-27)24-45/h1-16,21,27-29,36-40H,17-20,22-25H2,(H,46,50)(H,47,49)(H,48,51)(H,52,53)/t27?,28?,29?,36-,37?,38?,39?,40?,45?/m0/s1
InChIKeyPCXMELFTIIQIIF-LJHSRLDXSA-N
MW707.87 g/mol
LogP6.91
Rot. Bonds10

About 3-[[(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

3-[[(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 10771043) has the molecular formula C45H45N3O5 and a molecular weight of 707.87 g/mol. Its IUPAC name is 3-[[(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 Name3-[[(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 CID10771043
Molecular FormulaC45H45N3O5
Molecular Weight707.87 g/mol
Exact Mass707.34
IUPAC Name3-[[(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)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C45H45N3O5/c49-41(47-31-12-8-11-30(21-31)44(52)53)36(20-26-9-2-1-3-10-26)48-43(51)40-38-34-15-6-4-13-32(34)37(33-14-5-7-16-35(33)38)39(40)42(50)46-25-45-22-27-17-28(23-45)19-29(18-27)24-45/h1-16,21,27-29,36-40H,17-20,22-25H2,(H,46,50)(H,47,49)(H,48,51)(H,52,53)/t27?,28?,29?,36-,37?,38?,39?,40?,45?/m0/s1
InChIKeyPCXMELFTIIQIIF-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 3-[[(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 3-[[(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 3-[[(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 10771043) is 3-[[(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 3-[[(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 3-[[(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)c1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 3-[[(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 PCXMELFTIIQIIF-LJHSRLDXSA-N. The full InChI is InChI=1S/C45H45N3O5/c49-41(47-31-12-8-11-30(21-31)44(52)53)36(20-26-9-2-1-3-10-26)48-43(51)40-38-34-15-6-4-13-32(34)37(33-14-5-7-16-35(33)38)39(40)42(50)46-25-45-22-27-17-28(23-45)19-29(18-27)24-45/h1-16,21,27-29,36-40H,17-20,22-25H2,(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 3-[[(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?
3-[[(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 3-[[(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 10771043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).