2-[[(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]acetic acid

C40H43N3O5 — CID 10794262

IUPAC2-[[(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]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C40H43N3O5/c44-32(45)21-41-37(46)31(17-23-8-2-1-3-9-23)43-39(48)36-34-29-12-6-4-10-27(29)33(28-11-5-7-13-30(28)34)35(36)38(47)42-22-40-18-24-14-25(19-40)16-26(15-24)20-40/h1-13,24-26,31,33-36H,14-22H2,(H,41,46)(H,42,47)(H,43,48)(H,44,45)/t24?,25?,26?,31-,33?,34?,35?,36?,40?/m0/s1
InChIKeyPTYJJEPYLJIREH-YSOFMPHNSA-N
MW645.80 g/mol
LogP4.77
Rot. Bonds10

About 2-[[(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]acetic acid

2-[[(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]acetic acid (PubChem CID 10794262) has the molecular formula C40H43N3O5 and a molecular weight of 645.80 g/mol. Its IUPAC name is 2-[[(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]acetic acid.

Molecular Properties

Compound Name2-[[(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]acetic acid
PubChem CID10794262
Molecular FormulaC40H43N3O5
Molecular Weight645.80 g/mol
Exact Mass645.32
IUPAC Name2-[[(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]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C40H43N3O5/c44-32(45)21-41-37(46)31(17-23-8-2-1-3-9-23)43-39(48)36-34-29-12-6-4-10-27(29)33(28-11-5-7-13-30(28)34)35(36)38(47)42-22-40-18-24-14-25(19-40)16-26(15-24)20-40/h1-13,24-26,31,33-36H,14-22H2,(H,41,46)(H,42,47)(H,43,48)(H,44,45)/t24?,25?,26?,31-,33?,34?,35?,36?,40?/m0/s1
InChIKeyPTYJJEPYLJIREH-YSOFMPHNSA-N
XLogP4.77
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.80
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(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]acetic acid?
The IUPAC name of 2-[[(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]acetic acid (CID 10794262) is 2-[[(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]acetic acid.
What is the SMILES notation for 2-[[(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]acetic acid?
The canonical SMILES for 2-[[(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]acetic acid is O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[(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]acetic acid?
The InChIKey is PTYJJEPYLJIREH-YSOFMPHNSA-N. The full InChI is InChI=1S/C40H43N3O5/c44-32(45)21-41-37(46)31(17-23-8-2-1-3-9-23)43-39(48)36-34-29-12-6-4-10-27(29)33(28-11-5-7-13-30(28)34)35(36)38(47)42-22-40-18-24-14-25(19-40)16-26(15-24)20-40/h1-13,24-26,31,33-36H,14-22H2,(H,41,46)(H,42,47)(H,43,48)(H,44,45)/t24?,25?,26?,31-,33?,34?,35?,36?,40?/m0/s1.
What are the key properties of 2-[[(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]acetic acid?
2-[[(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]acetic acid has a molecular weight of 645.80 g/mol, XLogP of 4.77, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(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]acetic acid is sourced from PubChem (CID 10794262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).