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

C38H55N5O9 — CID 59115769

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

(2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 59115769) has the molecular formula C38H55N5O9 and a molecular weight of 725.88 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 59115769
• Molecular Formula: C38H55N5O9
• Molecular Weight: 725.88 g/mol
• Exact Mass: 725.40
• IUPAC Name: (2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CCCC(NC(=O)C1CC2(CCCC2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C38H55N5O9/c1-4-13-27(32(45)34(47)39-21-29(44)41-31(36(49)50)26-16-9-6-10-17-26)40-33(46)28-20-38(18-11-12-19-38)23-43(28)35(48)30(25-14-7-5-8-15-25)42-37(51)52-22-24(2)3/h6,9-10,16-17,24-25,27-28,30-31H,4-5,7-8,11-15,18-23H2,1-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50)/t27?,28?,30?,31-/m0/s1
• InChIKey: BHCLXBQNYBBGBF-AMCRLTIXSA-N
• XLogP: 3.39
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.88
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 59115769) is (2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

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

The canonical SMILES for (2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)C1CC2(CCCC2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.

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

The InChIKey is BHCLXBQNYBBGBF-AMCRLTIXSA-N. The full InChI is InChI=1S/C38H55N5O9/c1-4-13-27(32(45)34(47)39-21-29(44)41-31(36(49)50)26-16-9-6-10-17-26)40-33(46)28-20-38(18-11-12-19-38)23-43(28)35(48)30(25-14-7-5-8-15-25)42-37(51)52-22-24(2)3/h6,9-10,16-17,24-25,27-28,30-31H,4-5,7-8,11-15,18-23H2,1-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50)/t27?,28?,30?,31-/m0/s1.

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

(2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 725.88 g/mol, XLogP of 3.39, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 59115769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).