tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C35H61N5O7 — CID 143362573

About tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 143362573) has the molecular formula C35H61N5O7 and a molecular weight of 663.90 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 143362573
• Molecular Formula: C35H61N5O7
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.46
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H](C(C)C)[C@@H](C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(C)(C)C
• InChI: InChI=1S/C35H61N5O7/c1-14-16-17-23(27(41)30(43)36-18-15-2)37-29(42)26-24(20(3)4)22(7)19-40(26)31(44)28(34(8,9)10)39-33(46)38-25(21(5)6)32(45)47-35(11,12)13/h15,20-26,28H,2,14,16-19H2,1,3-13H3,(H,36,43)(H,37,42)(H2,38,39,46)/t22-,23?,24-,25-,26-,28+/m0/s1
• InChIKey: YQWKCQRVNLGZLT-KJROZUKFSA-N
• XLogP: 3.73
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 143362573) is tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H](C(C)C)[C@@H](C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is YQWKCQRVNLGZLT-KJROZUKFSA-N. The full InChI is InChI=1S/C35H61N5O7/c1-14-16-17-23(27(41)30(43)36-18-15-2)37-29(42)26-24(20(3)4)22(7)19-40(26)31(44)28(34(8,9)10)39-33(46)38-25(21(5)6)32(45)47-35(11,12)13/h15,20-26,28H,2,14,16-19H2,1,3-13H3,(H,36,43)(H,37,42)(H2,38,39,46)/t22-,23?,24-,25-,26-,28+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 663.90 g/mol, XLogP of 3.73, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-1-[(2S,3S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 143362573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).