tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C35H60N6O8 — CID 142268659

About tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 142268659) has the molecular formula C35H60N6O8 and a molecular weight of 692.90 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 142268659
• Molecular Formula: C35H60N6O8
• Molecular Weight: 692.90 g/mol
• Exact Mass: 692.45
• IUPAC Name: tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(O)NCC(=O)N[C@H](C(N)=O)C1CCCCC1
• InChI: InChI=1S/C35H60N6O8/c1-5-6-18-24(29(43)32(46)37-21-26(42)39-27(30(36)44)22-14-9-7-10-15-22)38-31(45)25-19-13-20-41(25)33(47)28(23-16-11-8-12-17-23)40-34(48)49-35(2,3)4/h22-25,27-28,32,37,46H,5-21H2,1-4H3,(H2,36,44)(H,38,45)(H,39,42)(H,40,48)/t24?,25?,27-,28-,32?/m0/s1
• InChIKey: RZJSRSLARJTYJC-NGZLBJFGSA-N
• XLogP: 2.15
• TPSA: 209.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.90
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 142268659) is tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(O)NCC(=O)N[C@H](C(N)=O)C1CCCCC1.

What is the InChIKey of tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is RZJSRSLARJTYJC-NGZLBJFGSA-N. The full InChI is InChI=1S/C35H60N6O8/c1-5-6-18-24(29(43)32(46)37-21-26(42)39-27(30(36)44)22-14-9-7-10-15-22)38-31(45)25-19-13-20-41(25)33(47)28(23-16-11-8-12-17-23)40-34(48)49-35(2,3)4/h22-25,27-28,32,37,46H,5-21H2,1-4H3,(H2,36,44)(H,38,45)(H,39,42)(H,40,48)/t24?,25?,27-,28-,32?/m0/s1.

What are the key properties of tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 692.90 g/mol, XLogP of 2.15, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 142268659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).