tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate

C30H44N6O10 — CID 67460840

IUPACtert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NCCCCN1C(=O)C=CC1=O)C(NC(=O)OC(C)(C)C)C(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C30H44N6O10/c1-29(2,3)45-27(43)33-23(25(41)31-15-7-9-17-35-19(37)11-12-20(35)38)24(34-28(44)46-30(4,5)6)26(42)32-16-8-10-18-36-21(39)13-14-22(36)40/h11-14,23-24H,7-10,15-18H2,1-6H3,(H,31,41)(H,32,42)(H,33,43)(H,34,44)
InChIKeyNRSDKVBOKUPNMD-UHFFFAOYSA-N
MW648.71 g/mol
LogP0.42
Rot. Bonds15

About tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 67460840) has the molecular formula C30H44N6O10 and a molecular weight of 648.71 g/mol. Its IUPAC name is tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID67460840
Molecular FormulaC30H44N6O10
Molecular Weight648.71 g/mol
Exact Mass648.31
IUPAC Nametert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C(=O)NCCCCN1C(=O)C=CC1=O)C(NC(=O)OC(C)(C)C)C(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C30H44N6O10/c1-29(2,3)45-27(43)33-23(25(41)31-15-7-9-17-35-19(37)11-12-20(35)38)24(34-28(44)46-30(4,5)6)26(42)32-16-8-10-18-36-21(39)13-14-22(36)40/h11-14,23-24H,7-10,15-18H2,1-6H3,(H,31,41)(H,32,42)(H,33,43)(H,34,44)
InChIKeyNRSDKVBOKUPNMD-UHFFFAOYSA-N
XLogP0.42
TPSA209.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.71
LogP ≤ 50.42
H-Bond Donors ≤ 54
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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate (CID 67460840) is tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C(=O)NCCCCN1C(=O)C=CC1=O)C(NC(=O)OC(C)(C)C)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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is NRSDKVBOKUPNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O10/c1-29(2,3)45-27(43)33-23(25(41)31-15-7-9-17-35-19(37)11-12-20(35)38)24(34-28(44)46-30(4,5)6)26(42)32-16-8-10-18-36-21(39)13-14-22(36)40/h11-14,23-24H,7-10,15-18H2,1-6H3,(H,31,41)(H,32,42)(H,33,43)(H,34,44).
What are the key properties of tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[1,4-bis[4-(2,5-dioxopyrrol-1-yl)butylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 648.71 g/mol, XLogP of 0.42, 15 rotatable bonds, 4 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]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 67460840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).