ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate

C37H46N4O6 — CID 10371967

About ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate

ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate (PubChem CID 10371967) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate
• PubChem CID: 10371967
• Molecular Formula: C37H46N4O6
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.34
• IUPAC Name: ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C37H46N4O6/c1-3-46-33(43)22-39-32(42)19-29(18-23-9-5-4-6-10-23)40-35(44)37(2,20-28-21-38-31-12-8-7-11-30(28)31)41-36(45)47-34-26-14-24-13-25(16-26)17-27(34)15-24/h4-12,21,24-27,29,34,38H,3,13-20,22H2,1-2H3,(H,39,42)(H,40,44)(H,41,45)/t24?,25?,26?,27?,29-,34?,37+/m0/s1
• InChIKey: AEWDYJSEVNZKLH-OWFPOKFNSA-N
• XLogP: 4.82
• TPSA: 138.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate?

The IUPAC name of ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate (CID 10371967) is ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate is CCOC(=O)CNC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3.

What is the InChIKey of ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate?

The InChIKey is AEWDYJSEVNZKLH-OWFPOKFNSA-N. The full InChI is InChI=1S/C37H46N4O6/c1-3-46-33(43)22-39-32(42)19-29(18-23-9-5-4-6-10-23)40-35(44)37(2,20-28-21-38-31-12-8-7-11-30(28)31)41-36(45)47-34-26-14-24-13-25(16-26)17-27(34)15-24/h4-12,21,24-27,29,34,38H,3,13-20,22H2,1-2H3,(H,39,42)(H,40,44)(H,41,45)/t24?,25?,26?,27?,29-,34?,37+/m0/s1.

What are the key properties of ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate?

ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate has a molecular weight of 642.80 g/mol, XLogP of 4.82, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoyl]amino]acetate is sourced from PubChem (CID 10371967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).