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]phthalic acid

C46H45N3O7 — CID 10676550

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]phthalic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIInChI=1S/C46H45N3O7/c50-41(48-29-14-15-34(44(53)54)35(20-29)45(55)56)36(19-25-8-2-1-3-9-25)49-43(52)40-38-32-12-6-4-10-30(32)37(31-11-5-7-13-33(31)38)39(40)42(51)47-24-46-21-26-16-27(22-46)18-28(17-26)23-46/h1-15,20,26-28,36-40H,16-19,21-24H2,(H,47,51)(H,48,50)(H,49,52)(H,53,54)(H,55,56)/t26?,27?,28?,36-,37?,38?,39?,40?,46?/m0/s1
InChIKeyHMOZNQRMMQTHID-LUFPAJECSA-N
MW751.88 g/mol
LogP6.61
Rot. Bonds11

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]phthalic 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]phthalic acid (PubChem CID 10676550) has the molecular formula C46H45N3O7 and a molecular weight of 751.88 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]phthalic 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]phthalic acid
PubChem CID10676550
Molecular FormulaC46H45N3O7
Molecular Weight751.88 g/mol
Exact Mass751.33
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]phthalic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O
InChIInChI=1S/C46H45N3O7/c50-41(48-29-14-15-34(44(53)54)35(20-29)45(55)56)36(19-25-8-2-1-3-9-25)49-43(52)40-38-32-12-6-4-10-30(32)37(31-11-5-7-13-33(31)38)39(40)42(51)47-24-46-21-26-16-27(22-46)18-28(17-26)23-46/h1-15,20,26-28,36-40H,16-19,21-24H2,(H,47,51)(H,48,50)(H,49,52)(H,53,54)(H,55,56)/t26?,27?,28?,36-,37?,38?,39?,40?,46?/m0/s1
InChIKeyHMOZNQRMMQTHID-LUFPAJECSA-N
XLogP6.61
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.88
LogP ≤ 56.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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]phthalic 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]phthalic 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]phthalic acid (CID 10676550) 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]phthalic 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]phthalic 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]phthalic acid is O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C(=O)O.
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]phthalic acid?
The InChIKey is HMOZNQRMMQTHID-LUFPAJECSA-N. The full InChI is InChI=1S/C46H45N3O7/c50-41(48-29-14-15-34(44(53)54)35(20-29)45(55)56)36(19-25-8-2-1-3-9-25)49-43(52)40-38-32-12-6-4-10-30(32)37(31-11-5-7-13-33(31)38)39(40)42(51)47-24-46-21-26-16-27(22-46)18-28(17-26)23-46/h1-15,20,26-28,36-40H,16-19,21-24H2,(H,47,51)(H,48,50)(H,49,52)(H,53,54)(H,55,56)/t26?,27?,28?,36-,37?,38?,39?,40?,46?/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]phthalic 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]phthalic acid has a molecular weight of 751.88 g/mol, XLogP of 6.61, 11 rotatable bonds, 5 hydrogen bond donors, and 5 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]phthalic acid is sourced from PubChem (CID 10676550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).