methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C39H57N5O9 — CID 58605931

About methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 58605931) has the molecular formula C39H57N5O9 and a molecular weight of 739.91 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 58605931
• Molecular Formula: C39H57N5O9
• Molecular Weight: 739.91 g/mol
• Exact Mass: 739.42
• IUPAC Name: methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCC(NC(=O)[C@@H]1CC2(CCCC2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC)c1ccccc1
• InChI: InChI=1S/C39H57N5O9/c1-5-14-28(33(46)35(48)40-22-30(45)42-32(37(50)52-4)27-17-10-7-11-18-27)41-34(47)29-21-39(19-12-13-20-39)24-44(29)36(49)31(26-15-8-6-9-16-26)43-38(51)53-23-25(2)3/h7,10-11,17-18,25-26,28-29,31-32H,5-6,8-9,12-16,19-24H2,1-4H3,(H,40,48)(H,41,47)(H,42,45)(H,43,51)/t28?,29-,31-,32-/m0/s1
• InChIKey: OEAOWQACJFVFHN-HQTXQMFDSA-N
• XLogP: 3.48
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.91
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 58605931) is methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)[C@@H]1CC2(CCCC2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC)c1ccccc1.

What is the InChIKey of methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is OEAOWQACJFVFHN-HQTXQMFDSA-N. The full InChI is InChI=1S/C39H57N5O9/c1-5-14-28(33(46)35(48)40-22-30(45)42-32(37(50)52-4)27-17-10-7-11-18-27)41-34(47)29-21-39(19-12-13-20-39)24-44(29)36(49)31(26-15-8-6-9-16-26)43-38(51)53-23-25(2)3/h7,10-11,17-18,25-26,28-29,31-32H,5-6,8-9,12-16,19-24H2,1-4H3,(H,40,48)(H,41,47)(H,42,45)(H,43,51)/t28?,29-,31-,32-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 739.91 g/mol, XLogP of 3.48, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 58605931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).