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

C44H49ClN10O10 — CID 156741975

About ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (PubChem CID 156741975) has the molecular formula C44H49ClN10O10 and a molecular weight of 913.39 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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• PubChem CID: 156741975
• Molecular Formula: C44H49ClN10O10
• Molecular Weight: 913.39 g/mol
• Exact Mass: 912.33
• IUPAC Name: ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)c1cc2cc(NC(=O)[C@H](Cc3ccc(NC(=O)N4CCO[C@H](CO)C4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H49ClN10O10/c1-43(2,3)64-40(60)36-21-27-20-30(12-14-32(27)55(36)42(62)65-44(4,5)6)47-37(57)35(19-26-7-10-29(11-8-26)48-41(61)51-17-18-63-31(23-51)24-56)53-16-15-52(38(58)39(53)59)34-22-28(45)9-13-33(34)54-25-46-49-50-54/h7-14,20-22,25,31,35,56H,15-19,23-24H2,1-6H3,(H,47,57)(H,48,61)/t31-,35-/m0/s1
• InChIKey: FRPCIGBCYSBCQN-ZJJOJAIXSA-N
• XLogP: 4.66
• TPSA: 232.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.39
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate (CID 156741975) is ditert-butyl 5-[[(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[[(2S)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is CC(C)(C)OC(=O)c1cc2cc(NC(=O)[C@H](Cc3ccc(NC(=O)N4CCO[C@H](CO)C4)cc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)ccc2n1C(=O)OC(C)(C)C.

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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate?

The InChIKey is FRPCIGBCYSBCQN-ZJJOJAIXSA-N. The full InChI is InChI=1S/C44H49ClN10O10/c1-43(2,3)64-40(60)36-21-27-20-30(12-14-32(27)55(36)42(62)65-44(4,5)6)47-37(57)35(19-26-7-10-29(11-8-26)48-41(61)51-17-18-63-31(23-51)24-56)53-16-15-52(38(58)39(53)59)34-22-28(45)9-13-33(34)54-25-46-49-50-54/h7-14,20-22,25,31,35,56H,15-19,23-24H2,1-6H3,(H,47,57)(H,48,61)/t31-,35-/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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate has a molecular weight of 913.39 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 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)-2-(hydroxymethyl)morpholine-4-carbonyl]amino]phenyl]propanoyl]amino]indole-1,2-dicarboxylate is sourced from PubChem (CID 156741975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).