5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid

C35H33ClN10O7 — CID 156742072

About 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid

5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 156742072) has the molecular formula C35H33ClN10O7 and a molecular weight of 741.17 g/mol. Its IUPAC name is 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid
• PubChem CID: 156742072
• Molecular Formula: C35H33ClN10O7
• Molecular Weight: 741.17 g/mol
• Exact Mass: 740.22
• IUPAC Name: 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid
• SMILES: CC1(CNC(=O)Nc2ccc(C[C@@H](C(=O)Nc3ccc4[nH]c(C(=O)O)cc4c3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2)COC1
• InChI: InChI=1S/C35H33ClN10O7/c1-35(17-53-18-35)16-37-34(52)40-23-5-2-20(3-6-23)12-29(30(47)39-24-7-8-25-21(13-24)14-26(41-25)33(50)51)45-11-10-44(31(48)32(45)49)28-15-22(36)4-9-27(28)46-19-38-42-43-46/h2-9,13-15,19,29,41H,10-12,16-18H2,1H3,(H,39,47)(H,50,51)(H2,37,40,52)/t29-/m0/s1
• InChIKey: MPOPQJUQJMFDRJ-LJAQVGFWSA-N
• XLogP: 3.08
• TPSA: 216.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.17
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid (CID 156742072) is 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid is CC1(CNC(=O)Nc2ccc(C[C@@H](C(=O)Nc3ccc4[nH]c(C(=O)O)cc4c3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc2)COC1.

What is the InChIKey of 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid?

The InChIKey is MPOPQJUQJMFDRJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H33ClN10O7/c1-35(17-53-18-35)16-37-34(52)40-23-5-2-20(3-6-23)12-29(30(47)39-24-7-8-25-21(13-24)14-26(41-25)33(50)51)45-11-10-44(31(48)32(45)49)28-15-22(36)4-9-27(28)46-19-38-42-43-46/h2-9,13-15,19,29,41H,10-12,16-18H2,1H3,(H,39,47)(H,50,51)(H2,37,40,52)/t29-/m0/s1.

What are the key properties of 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid?

5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 741.17 g/mol, XLogP of 3.08, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[(3-methyloxetan-3-yl)methylcarbamoylamino]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 156742072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).