dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C34H55N5O7S — CID 143360146

About dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 143360146) has the molecular formula C34H55N5O7S and a molecular weight of 677.91 g/mol. Its IUPAC name is dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 143360146
• Molecular Formula: C34H55N5O7S
• Molecular Weight: 677.91 g/mol
• Exact Mass: 677.38
• IUPAC Name: dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: C=CCNC(=O)C(=O)C(CSCCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)OC(C1CC1)C1CC1)C(C)C)C(C)(C)C
• InChI: InChI=1S/C34H55N5O7S/c1-8-16-35-30(42)26(40)23(19-47-18-9-2)36-29(41)24-11-10-17-39(24)31(43)28(34(5,6)7)38-33(45)37-25(20(3)4)32(44)46-27(21-12-13-21)22-14-15-22/h8,20-25,27-28H,1,9-19H2,2-7H3,(H,35,42)(H,36,41)(H2,37,38,45)/t23?,24-,25?,28?/m0/s1
• InChIKey: WYOJLSYZUZJGHU-GRAPVFGBSA-N
• XLogP: 2.95
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.91
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 143360146) is dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is C=CCNC(=O)C(=O)C(CSCCC)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)OC(C1CC1)C1CC1)C(C)C)C(C)(C)C.

What is the InChIKey of dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is WYOJLSYZUZJGHU-GRAPVFGBSA-N. The full InChI is InChI=1S/C34H55N5O7S/c1-8-16-35-30(42)26(40)23(19-47-18-9-2)36-29(41)24-11-10-17-39(24)31(43)28(34(5,6)7)38-33(45)37-25(20(3)4)32(44)46-27(21-12-13-21)22-14-15-22/h8,20-25,27-28H,1,9-19H2,2-7H3,(H,35,42)(H,36,41)(H2,37,38,45)/t23?,24-,25?,28?/m0/s1.

What are the key properties of dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 677.91 g/mol, XLogP of 2.95, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dicyclopropylmethyl 2-[[1-[(2S)-2-[[3,4-dioxo-4-(prop-2-enylamino)-1-propylsulfanylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 143360146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).