(2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C38H51N7O9 — CID 59907060

About (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 59907060) has the molecular formula C38H51N7O9 and a molecular weight of 749.87 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 59907060
• Molecular Formula: C38H51N7O9
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.37
• IUPAC Name: (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cn(cn1)CCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C38H51N7O9/c1-2-11-28(34(48)36(50)39-20-31(47)43-33(38(52)53)25-14-7-4-8-15-25)41-35(49)29-19-27-22-45(29)37(51)32(24-12-5-3-6-13-24)42-30(46)18-26-21-44(23-40-26)16-9-10-17-54-27/h4,7-8,14-15,21,23-24,27-29,32-33H,2-3,5-6,9-13,16-20,22H2,1H3,(H,39,50)(H,41,49)(H,42,46)(H,43,47)(H,52,53)/t27-,28?,29+,32+,33+/m1/s1
• InChIKey: COMPSSXPNRBTIR-MAWZXGHNSA-N
• XLogP: 1.18
• TPSA: 218.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.87
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 59907060) is (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)Cc1cn(cn1)CCCCO2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The InChIKey is COMPSSXPNRBTIR-MAWZXGHNSA-N. The full InChI is InChI=1S/C38H51N7O9/c1-2-11-28(34(48)36(50)39-20-31(47)43-33(38(52)53)25-14-7-4-8-15-25)41-35(49)29-19-27-22-45(29)37(51)32(24-12-5-3-6-13-24)42-30(46)18-26-21-44(23-40-26)16-9-10-17-54-27/h4,7-8,14-15,21,23-24,27-29,32-33H,2-3,5-6,9-13,16-20,22H2,1H3,(H,39,50)(H,41,49)(H,42,46)(H,43,47)(H,52,53)/t27-,28?,29+,32+,33+/m1/s1.

What are the key properties of (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

(2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 749.87 g/mol, XLogP of 1.18, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-[[(3S,16R,18S)-3-cyclohexyl-2,5-dioxo-15-oxa-1,4,8,10-tetrazatricyclo[14.2.1.17,10]icosa-7(20),8-diene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 59907060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).