cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid

C39H64N6O12 — CID 58605135

About cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 58605135) has the molecular formula C39H64N6O12 and a molecular weight of 808.97 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 58605135
• Molecular Formula: C39H64N6O12
• Molecular Weight: 808.97 g/mol
• Exact Mass: 808.46
• IUPAC Name: cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
• SMILES: CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCOCCOC)CN1C(=O)C(NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C1CCCCC1)C(N)=O
• InChI: InChI=1S/C39H64N6O12/c1-4-6-17-29(34(40)48)42-31(46)21-41-37(51)33(47)28(12-5-2)43-36(50)30-20-25(57-23-56-19-18-55-3)22-45(30)38(52)32(24-13-8-7-9-14-24)44-35(49)26-15-10-11-16-27(26)39(53)54/h24-30,32H,4-23H2,1-3H3,(H2,40,48)(H,41,51)(H,42,46)(H,43,50)(H,44,49)(H,53,54)/t25-,26-,27+,28?,29?,30+,32?/m1/s1
• InChIKey: ZUXRZGBKVPLAMN-LBVWDNRFSA-N
• XLogP: 0.68
• TPSA: 261.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.97
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 58605135) is cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid is CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OCOCCOC)CN1C(=O)C(NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C1CCCCC1)C(N)=O.

What is the InChIKey of cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is ZUXRZGBKVPLAMN-LBVWDNRFSA-N. The full InChI is InChI=1S/C39H64N6O12/c1-4-6-17-29(34(40)48)42-31(46)21-41-37(51)33(47)28(12-5-2)43-36(50)30-20-25(57-23-56-19-18-55-3)22-45(30)38(52)32(24-13-8-7-9-14-24)44-35(49)26-15-10-11-16-27(26)39(53)54/h24-30,32H,4-23H2,1-3H3,(H2,40,48)(H,41,51)(H,42,46)(H,43,50)(H,44,49)(H,53,54)/t25-,26-,27+,28?,29?,30+,32?/m1/s1.

What are the key properties of cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid?

cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 808.97 g/mol, XLogP of 0.68, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(2-methoxyethoxymethoxy)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58605135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).