4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate

C34H44N4O7 — CID 118719083

About 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate

4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate (PubChem CID 118719083) has the molecular formula C34H44N4O7 and a molecular weight of 620.75 g/mol. Its IUPAC name is 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate.

Molecular Properties

• Compound Name: 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate
• PubChem CID: 118719083
• Molecular Formula: C34H44N4O7
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.32
• IUPAC Name: 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate
• SMILES: CC1(C)C2CCC1(C)[C@@H](OC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2.O
• InChI: InChI=1S/C34H42N4O6.H2O/c1-33(2)23-15-16-34(33,3)28(18-23)44-32(43)38-26(17-22-19-35-25-12-8-7-11-24(22)25)31(42)36-20-27(21-9-5-4-6-10-21)37-29(39)13-14-30(40)41;/h4-12,19,23,26-28,35H,13-18,20H2,1-3H3,(H,36,42)(H,37,39)(H,38,43)(H,40,41);1H2/t23?,26-,27-,28-,34?;/m0./s1
• InChIKey: CGTXAIBWEYRVFX-FEPWIQBLSA-N
• XLogP: 4.03
• TPSA: 181.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate?

The IUPAC name of 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate (CID 118719083) is 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate.

What is the SMILES notation for 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate?

The canonical SMILES for 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate is CC1(C)C2CCC1(C)[C@@H](OC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2.O.

What is the InChIKey of 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate?

The InChIKey is CGTXAIBWEYRVFX-FEPWIQBLSA-N. The full InChI is InChI=1S/C34H42N4O6.H2O/c1-33(2)23-15-16-34(33,3)28(18-23)44-32(43)38-26(17-22-19-35-25-12-8-7-11-24(22)25)31(42)36-20-27(21-9-5-4-6-10-21)37-29(39)13-14-30(40)41;/h4-12,19,23,26-28,35H,13-18,20H2,1-3H3,(H,36,42)(H,37,39)(H,38,43)(H,40,41);1H2/t23?,26-,27-,28-,34?;/m0./s1.

What are the key properties of 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate?

4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate has a molecular weight of 620.75 g/mol, XLogP of 4.03, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;hydrate is sourced from PubChem (CID 118719083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).