benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate

C39H59N5O7 — CID 163704372

About benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate

benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate (PubChem CID 163704372) has the molecular formula C39H59N5O7 and a molecular weight of 709.93 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate
• PubChem CID: 163704372
• Molecular Formula: C39H59N5O7
• Molecular Weight: 709.93 g/mol
• Exact Mass: 709.44
• IUPAC Name: benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1CCCC1)C(C)(C)C
• InChI: InChI=1S/C39H59N5O7/c1-9-16-28(31(45)34(47)40-21-10-2)41-33(46)29-22-27(38(3,4)5)23-44(29)35(48)32(39(6,7)8)43-37(50)42-30(26-19-14-15-20-26)36(49)51-24-25-17-12-11-13-18-25/h10-13,17-18,26-30,32H,2,9,14-16,19-24H2,1,3-8H3,(H,40,47)(H,41,46)(H2,42,43,50)/t27-,28?,29+,30+,32-/m1/s1
• InChIKey: KDTNJPUAZRSYSK-SCFMZDHGSA-N
• XLogP: 4.42
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.93
LogP ≤ 5	4.42
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 benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate?

The IUPAC name of benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate (CID 163704372) is benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate.

What is the SMILES notation for benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate?

The canonical SMILES for benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1CCCC1)C(C)(C)C.

What is the InChIKey of benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate?

The InChIKey is KDTNJPUAZRSYSK-SCFMZDHGSA-N. The full InChI is InChI=1S/C39H59N5O7/c1-9-16-28(31(45)34(47)40-21-10-2)41-33(46)29-22-27(38(3,4)5)23-44(29)35(48)32(39(6,7)8)43-37(50)42-30(26-19-14-15-20-26)36(49)51-24-25-17-12-11-13-18-25/h10-13,17-18,26-30,32H,2,9,14-16,19-24H2,1,3-8H3,(H,40,47)(H,41,46)(H2,42,43,50)/t27-,28?,29+,30+,32-/m1/s1.

What are the key properties of benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate?

benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate has a molecular weight of 709.93 g/mol, XLogP of 4.42, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate is sourced from PubChem (CID 163704372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).