2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid

C35H36IN3O6 — CID 176909000

About 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid

2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid (PubChem CID 176909000) has the molecular formula C35H36IN3O6 and a molecular weight of 721.59 g/mol. Its IUPAC name is 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid
• PubChem CID: 176909000
• Molecular Formula: C35H36IN3O6
• Molecular Weight: 721.59 g/mol
• Exact Mass: 721.16
• IUPAC Name: 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid
• SMILES: CN(CC(=O)O)C(=O)[C@H](Cc1ccc(I)cc1)N1CC/C=C\C[C@H](NCC(=O)OCC2c3ccccc3-c3ccccc32)C1=O
• InChI: InChI=1S/C35H36IN3O6/c1-38(21-32(40)41)35(44)31(19-23-14-16-24(36)17-15-23)39-18-8-2-3-13-30(34(39)43)37-20-33(42)45-22-29-27-11-6-4-9-25(27)26-10-5-7-12-28(26)29/h2-7,9-12,14-17,29-31,37H,8,13,18-22H2,1H3,(H,40,41)/b3-2-/t30-,31-/m0/s1
• InChIKey: NXSWCUAWNCRRDP-WQVFRLEESA-N
• XLogP: 4.24
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid (CID 176909000) is 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)[C@H](Cc1ccc(I)cc1)N1CC/C=C\C[C@H](NCC(=O)OCC2c3ccccc3-c3ccccc32)C1=O.

What is the InChIKey of 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid?

The InChIKey is NXSWCUAWNCRRDP-WQVFRLEESA-N. The full InChI is InChI=1S/C35H36IN3O6/c1-38(21-32(40)41)35(44)31(19-23-14-16-24(36)17-15-23)39-18-8-2-3-13-30(34(39)43)37-20-33(42)45-22-29-27-11-6-4-9-25(27)26-10-5-7-12-28(26)29/h2-7,9-12,14-17,29-31,37H,8,13,18-22H2,1H3,(H,40,41)/b3-2-/t30-,31-/m0/s1.

What are the key properties of 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid?

2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid has a molecular weight of 721.59 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid is sourced from PubChem (CID 176909000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).