tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane

C32H51N5O8 — CID 161302502

About tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane

tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane (PubChem CID 161302502) has the molecular formula C32H51N5O8 and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
• PubChem CID: 161302502
• Molecular Formula: C32H51N5O8
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.37
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
• SMILES: C=CCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NCc1ccco1.CCC
• InChI: InChI=1S/C29H43N5O8.C3H8/c1-8-11-19(22(36)25(38)31-17-21(35)30-16-18-12-10-15-41-18)32-24(37)20-13-9-14-34(20)26(39)23(28(2,3)4)33-27(40)42-29(5,6)7;1-3-2/h8,10,12,15,19-20,23H,1,9,11,13-14,16-17H2,2-7H3,(H,30,35)(H,31,38)(H,32,37)(H,33,40);3H2,1-2H3/t19?,20?,23-;/m1./s1
• InChIKey: VHUPXCQSSMOZEO-OBXODZFASA-N
• XLogP: 2.99
• TPSA: 176.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The IUPAC name of tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane (CID 161302502) is tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane is C=CCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NCc1ccco1.CCC.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

The InChIKey is VHUPXCQSSMOZEO-OBXODZFASA-N. The full InChI is InChI=1S/C29H43N5O8.C3H8/c1-8-11-19(22(36)25(38)31-17-21(35)30-16-18-12-10-15-41-18)32-24(37)20-13-9-14-34(20)26(39)23(28(2,3)4)33-27(40)42-29(5,6)7;1-3-2/h8,10,12,15,19-20,23H,1,9,11,13-14,16-17H2,2-7H3,(H,30,35)(H,31,38)(H,32,37)(H,33,40);3H2,1-2H3/t19?,20?,23-;/m1./s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane?

tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane has a molecular weight of 633.79 g/mol, XLogP of 2.99, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane is sourced from PubChem (CID 161302502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).