tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C30H43N5O10 — CID 91426384

IUPACtert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CC(=O)NCCCCN1C(=O)C=CC1=O)C(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C30H43N5O10/c1-29(2,3)44-27(42)35(28(43)45-30(4,5)6)20(26(41)32-16-8-10-18-34-24(39)13-14-25(34)40)19-21(36)31-15-7-9-17-33-22(37)11-12-23(33)38/h11-14,20H,7-10,15-19H2,1-6H3,(H,31,36)(H,32,41)
InChIKeyYHRWEFCHDIMUSF-UHFFFAOYSA-N
MW633.70 g/mol
LogP1.56
Rot. Bonds14

About tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 91426384) has the molecular formula C30H43N5O10 and a molecular weight of 633.70 g/mol. Its IUPAC name is tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID91426384
Molecular FormulaC30H43N5O10
Molecular Weight633.70 g/mol
Exact Mass633.30
IUPAC Nametert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CC(=O)NCCCCN1C(=O)C=CC1=O)C(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C30H43N5O10/c1-29(2,3)44-27(42)35(28(43)45-30(4,5)6)20(26(41)32-16-8-10-18-34-24(39)13-14-25(34)40)19-21(36)31-15-7-9-17-33-22(37)11-12-23(33)38/h11-14,20H,7-10,15-19H2,1-6H3,(H,31,36)(H,32,41)
InChIKeyYHRWEFCHDIMUSF-UHFFFAOYSA-N
XLogP1.56
TPSA188.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.70
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 91426384) is tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C(CC(=O)NCCCCN1C(=O)C=CC1=O)C(=O)NCCCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YHRWEFCHDIMUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O10/c1-29(2,3)44-27(42)35(28(43)45-30(4,5)6)20(26(41)32-16-8-10-18-34-24(39)13-14-25(34)40)19-21(36)31-15-7-9-17-33-22(37)11-12-23(33)38/h11-14,20H,7-10,15-19H2,1-6H3,(H,31,36)(H,32,41).
What are the key properties of tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 633.70 g/mol, XLogP of 1.56, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-1,4-dioxobutan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 91426384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).