ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate

C43H49ClN10O10 — CID 156742081

About ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate

ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 156742081) has the molecular formula C43H49ClN10O10 and a molecular weight of 901.38 g/mol. Its IUPAC name is ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• PubChem CID: 156742081
• Molecular Formula: C43H49ClN10O10
• Molecular Weight: 901.38 g/mol
• Exact Mass: 900.33
• IUPAC Name: ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• SMILES: C[C@H](O)[C@H](CO)NC(=O)Nc1ccc(C[C@@H](C(=O)Nc2ccc3c(c2)cc(C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N2CCN(c3cc(Cl)ccc3-n3cnnn3)C(=O)C2=O)cc1
• InChI: InChI=1S/C43H49ClN10O10/c1-24(56)30(22-55)48-40(61)47-28-11-8-25(9-12-28)18-34(52-17-16-51(37(58)38(52)59)33-21-27(44)10-14-32(33)53-23-45-49-50-53)36(57)46-29-13-15-31-26(19-29)20-35(39(60)63-42(2,3)4)54(31)41(62)64-43(5,6)7/h8-15,19-21,23-24,30,34,55-56H,16-18,22H2,1-7H3,(H,46,57)(H2,47,48,61)/t24-,30-,34-/m0/s1
• InChIKey: QADPEAYZHRORAC-VNVNJIDVSA-N
• XLogP: 4.30
• TPSA: 252.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.38
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The IUPAC name of ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (CID 156742081) is ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate.

What is the SMILES notation for ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The canonical SMILES for ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is C[C@H](O)[C@H](CO)NC(=O)Nc1ccc(C[C@@H](C(=O)Nc2ccc3c(c2)cc(C(=O)OC(C)(C)C)n3C(=O)OC(C)(C)C)N2CCN(c3cc(Cl)ccc3-n3cnnn3)C(=O)C2=O)cc1.

What is the InChIKey of ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The InChIKey is QADPEAYZHRORAC-VNVNJIDVSA-N. The full InChI is InChI=1S/C43H49ClN10O10/c1-24(56)30(22-55)48-40(61)47-28-11-8-25(9-12-28)18-34(52-17-16-51(37(58)38(52)59)33-21-27(44)10-14-32(33)53-23-45-49-50-53)36(57)46-29-13-15-31-26(19-29)20-35(39(60)63-42(2,3)4)54(31)41(62)64-43(5,6)7/h8-15,19-21,23-24,30,34,55-56H,16-18,22H2,1-7H3,(H,46,57)(H2,47,48,61)/t24-,30-,34-/m0/s1.

What are the key properties of ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 901.38 g/mol, XLogP of 4.30, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S,3S)-1,3-dihydroxybutan-2-yl]carbamoylamino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 156742081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).