tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate

C30H42N8O12 — CID 129177466

About tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate

tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate (PubChem CID 129177466) has the molecular formula C30H42N8O12 and a molecular weight of 706.71 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate
• PubChem CID: 129177466
• Molecular Formula: C30H42N8O12
• Molecular Weight: 706.71 g/mol
• Exact Mass: 706.29
• IUPAC Name: tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate
• SMILES: CC(C)(C)OC(=O)NNC(=O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)NNC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C30H42N8O12/c1-29(2,3)49-27(47)33-31-19(39)11-17-37(25(45)13-15-35-21(41)7-8-22(35)42)38(26(46)14-16-36-23(43)9-10-24(36)44)18-12-20(40)32-34-28(48)50-30(4,5)6/h7-10H,11-18H2,1-6H3,(H,31,39)(H,32,40)(H,33,47)(H,34,48)
• InChIKey: VNZMWYHOEWUVCY-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 250.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.71
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate?

The IUPAC name of tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate (CID 129177466) is tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate is CC(C)(C)OC(=O)NNC(=O)CCN(C(=O)CCN1C(=O)C=CC1=O)N(CCC(=O)NNC(=O)OC(C)(C)C)C(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate?

The InChIKey is VNZMWYHOEWUVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N8O12/c1-29(2,3)49-27(47)33-31-19(39)11-17-37(25(45)13-15-35-21(41)7-8-22(35)42)38(26(46)14-16-36-23(43)9-10-24(36)44)18-12-20(40)32-34-28(48)50-30(4,5)6/h7-10H,11-18H2,1-6H3,(H,31,39)(H,32,40)(H,33,47)(H,34,48).

What are the key properties of tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate?

tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate has a molecular weight of 706.71 g/mol, XLogP of -0.92, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-3-oxopropyl]amino]amino]propanoylamino]carbamate is sourced from PubChem (CID 129177466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).