tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C32H47N4O8P — CID 70832844

IUPACtert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)CCCN2C(=O)C=CC2=O)C[C@H]1C(=O)N1CCC[C@H]1P1OC2C3CC(CC2(C)O1)C3(C)C
InChIInChI=1S/C32H47N4O8P/c1-30(2,3)42-29(41)36-18-20(33-23(37)9-7-13-34-24(38)11-12-25(34)39)16-22(36)28(40)35-14-8-10-26(35)45-43-27-21-15-19(31(21,4)5)17-32(27,6)44-45/h11-12,19-22,26-27H,7-10,13-18H2,1-6H3,(H,33,37)/t19?,20-,21?,22+,26-,27?,32?,45?/m1/s1
InChIKeyRBTGVMQJUHGCRR-GIDLHAMUSA-N
MW646.72 g/mol
LogP3.69
Rot. Bonds7

About tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 70832844) has the molecular formula C32H47N4O8P and a molecular weight of 646.72 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID70832844
Molecular FormulaC32H47N4O8P
Molecular Weight646.72 g/mol
Exact Mass646.31
IUPAC Nametert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NC(=O)CCCN2C(=O)C=CC2=O)C[C@H]1C(=O)N1CCC[C@H]1P1OC2C3CC(CC2(C)O1)C3(C)C
InChIInChI=1S/C32H47N4O8P/c1-30(2,3)42-29(41)36-18-20(33-23(37)9-7-13-34-24(38)11-12-25(34)39)16-22(36)28(40)35-14-8-10-26(35)45-43-27-21-15-19(31(21,4)5)17-32(27,6)44-45/h11-12,19-22,26-27H,7-10,13-18H2,1-6H3,(H,33,37)/t19?,20-,21?,22+,26-,27?,32?,45?/m1/s1
InChIKeyRBTGVMQJUHGCRR-GIDLHAMUSA-N
XLogP3.69
TPSA134.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.72
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 70832844) is tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NC(=O)CCCN2C(=O)C=CC2=O)C[C@H]1C(=O)N1CCC[C@H]1P1OC2C3CC(CC2(C)O1)C3(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is RBTGVMQJUHGCRR-GIDLHAMUSA-N. The full InChI is InChI=1S/C32H47N4O8P/c1-30(2,3)42-29(41)36-18-20(33-23(37)9-7-13-34-24(38)11-12-25(34)39)16-22(36)28(40)35-14-8-10-26(35)45-43-27-21-15-19(31(21,4)5)17-32(27,6)44-45/h11-12,19-22,26-27H,7-10,13-18H2,1-6H3,(H,33,37)/t19?,20-,21?,22+,26-,27?,32?,45?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 646.72 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-[(2R)-2-(6,9,9-trimethyl-3,5-dioxa-4-phosphatricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70832844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).