tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C38H46N4O5 — CID 70060277

About tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 70060277) has the molecular formula C38H46N4O5 and a molecular weight of 638.81 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
• PubChem CID: 70060277
• Molecular Formula: C38H46N4O5
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.35
• IUPAC Name: tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
• SMILES: CC(C)(C)OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCCCCC1
• InChI: InChI=1S/C38H46N4O5/c1-38(2,3)47-36(44)34(23-27-17-19-30(20-18-27)46-26-28-13-7-6-8-14-28)40-35(43)33(41-37(45)42-21-11-4-5-12-22-42)24-29-25-39-32-16-10-9-15-31(29)32/h6-10,13-20,25,33-34,39H,4-5,11-12,21-24,26H2,1-3H3,(H,40,43)(H,41,45)/t33-,34?/m1/s1
• InChIKey: WCUJNKSFRSSWGV-BONSOQDYSA-N
• XLogP: 6.31
• TPSA: 112.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

The IUPAC name of tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 70060277) is tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

What is the SMILES notation for tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

The canonical SMILES for tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCCCCC1.

What is the InChIKey of tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

The InChIKey is WCUJNKSFRSSWGV-BONSOQDYSA-N. The full InChI is InChI=1S/C38H46N4O5/c1-38(2,3)47-36(44)34(23-27-17-19-30(20-18-27)46-26-28-13-7-6-8-14-28)40-35(43)33(41-37(45)42-21-11-4-5-12-22-42)24-29-25-39-32-16-10-9-15-31(29)32/h6-10,13-20,25,33-34,39H,4-5,11-12,21-24,26H2,1-3H3,(H,40,43)(H,41,45)/t33-,34?/m1/s1.

What are the key properties of tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?

tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 638.81 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(2R)-2-(azepane-1-carbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 70060277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).