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

C36H41N3O5 — CID 10531553

IUPAC2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H41N3O5/c40-28(41)18-37-33(42)27-10-5-11-39(27)35(44)32-30-25-8-3-1-6-23(25)29(24-7-2-4-9-26(24)30)31(32)34(43)38-19-36-15-20-12-21(16-36)14-22(13-20)17-36/h1-4,6-9,20-22,27,29-32H,5,10-19H2,(H,37,42)(H,38,43)(H,40,41)/t20?,21?,22?,27-,29?,30?,31?,32?,36?/m0/s1
InChIKeyRRIOZKGLISHEDX-ASCOVWEGSA-N
MW595.74 g/mol
LogP4.03
Rot. Bonds7

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

2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 10531553) has the molecular formula C36H41N3O5 and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID10531553
Molecular FormulaC36H41N3O5
Molecular Weight595.74 g/mol
Exact Mass595.30
IUPAC Name2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C36H41N3O5/c40-28(41)18-37-33(42)27-10-5-11-39(27)35(44)32-30-25-8-3-1-6-23(25)29(24-7-2-4-9-26(24)30)31(32)34(43)38-19-36-15-20-12-21(16-36)14-22(13-20)17-36/h1-4,6-9,20-22,27,29-32H,5,10-19H2,(H,37,42)(H,38,43)(H,40,41)/t20?,21?,22?,27-,29?,30?,31?,32?,36?/m0/s1
InChIKeyRRIOZKGLISHEDX-ASCOVWEGSA-N
XLogP4.03
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 10531553) is 2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)[C@@H]1CCCN1C(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is RRIOZKGLISHEDX-ASCOVWEGSA-N. The full InChI is InChI=1S/C36H41N3O5/c40-28(41)18-37-33(42)27-10-5-11-39(27)35(44)32-30-25-8-3-1-6-23(25)29(24-7-2-4-9-26(24)30)31(32)34(43)38-19-36-15-20-12-21(16-36)14-22(13-20)17-36/h1-4,6-9,20-22,27,29-32H,5,10-19H2,(H,37,42)(H,38,43)(H,40,41)/t20?,21?,22?,27-,29?,30?,31?,32?,36?/m0/s1.
What are the key properties of 2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 595.74 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 10531553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).