[(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

C36H56N6O7 — CID 70334839

About [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

[(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 70334839) has the molecular formula C36H56N6O7 and a molecular weight of 684.88 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• PubChem CID: 70334839
• Molecular Formula: C36H56N6O7
• Molecular Weight: 684.88 g/mol
• Exact Mass: 684.42
• IUPAC Name: [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• SMILES: C=CCNC(=O)C(O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C36H56N6O7/c1-7-10-16-26(30(43)32(45)38-18-8-2)39-31(44)27-17-13-19-42(27)33(46)29(25-20-23-14-11-12-15-24(23)21-25)41-34(47)40-28(36(4,5)6)22-49-35(48)37-9-3/h8,11-12,14-15,25-30,43H,2,7,9-10,13,16-22H2,1,3-6H3,(H,37,48)(H,38,45)(H,39,44)(H2,40,41,47)/t26?,27-,28+,29-,30?/m0/s1
• InChIKey: SEINLSFFMARCFC-NZRWLFKNSA-N
• XLogP: 2.56
• TPSA: 178.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.88
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The IUPAC name of [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (CID 70334839) is [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

What is the SMILES notation for [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The canonical SMILES for [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is C=CCNC(=O)C(O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1Cc2ccccc2C1.

What is the InChIKey of [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The InChIKey is SEINLSFFMARCFC-NZRWLFKNSA-N. The full InChI is InChI=1S/C36H56N6O7/c1-7-10-16-26(30(43)32(45)38-18-8-2)39-31(44)27-17-13-19-42(27)33(46)29(25-20-23-14-11-12-15-24(23)21-25)41-34(47)40-28(36(4,5)6)22-49-35(48)37-9-3/h8,11-12,14-15,25-30,43H,2,7,9-10,13,16-22H2,1,3-6H3,(H,37,48)(H,38,45)(H,39,44)(H2,40,41,47)/t26?,27-,28+,29-,30?/m0/s1.

What are the key properties of [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

[(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 684.88 g/mol, XLogP of 2.56, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S)-1-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[2-hydroxy-1-oxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 70334839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).