methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate

C42H47N5O8 — CID 11527836

About methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate (PubChem CID 11527836) has the molecular formula C42H47N5O8 and a molecular weight of 749.87 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate
• PubChem CID: 11527836
• Molecular Formula: C42H47N5O8
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.34
• IUPAC Name: methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C12OCCCO2
• InChI: InChI=1S/C42H47N5O8/c1-52-40(50)36(22-29-25-44-34-17-8-6-15-32(29)34)45-38(48)23-30-13-9-18-37(42(30)54-19-10-20-55-42)47-39(49)35(21-28-24-43-33-16-7-5-14-31(28)33)46-41(51)53-26-27-11-3-2-4-12-27/h2-8,11-12,14-17,24-25,30,35-37,43-44H,9-10,13,18-23,26H2,1H3,(H,45,48)(H,46,51)(H,47,49)/t30-,35+,36+,37-/m1/s1
• InChIKey: ZIPHJUKRMNVBSI-WGKBJPKESA-N
• XLogP: 5.20
• TPSA: 172.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.87
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate (CID 11527836) is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1CCC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C12OCCCO2.

What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate?

The InChIKey is ZIPHJUKRMNVBSI-WGKBJPKESA-N. The full InChI is InChI=1S/C42H47N5O8/c1-52-40(50)36(22-29-25-44-34-17-8-6-15-32(29)34)45-38(48)23-30-13-9-18-37(42(30)54-19-10-20-55-42)47-39(49)35(21-28-24-43-33-16-7-5-14-31(28)33)46-41(51)53-26-27-11-3-2-4-12-27/h2-8,11-12,14-17,24-25,30,35-37,43-44H,9-10,13,18-23,26H2,1H3,(H,45,48)(H,46,51)(H,47,49)/t30-,35+,36+,37-/m1/s1.

What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate?

methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate has a molecular weight of 749.87 g/mol, XLogP of 5.20, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(7R,11R)-11-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1,5-dioxaspiro[5.5]undecan-7-yl]acetyl]amino]propanoate is sourced from PubChem (CID 11527836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).