(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid

C35H42N4O7S — CID 125281035

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid (PubChem CID 125281035) has the molecular formula C35H42N4O7S and a molecular weight of 662.81 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid
• PubChem CID: 125281035
• Molecular Formula: C35H42N4O7S
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.28
• IUPAC Name: (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid
• SMILES: Cc1c(C)c(S(=O)(=O)NN/C=N/CCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C35H42N4O7S/c1-21-22(2)32(23(3)28-18-35(4,5)46-31(21)28)47(43,44)39-37-20-36-17-11-10-16-30(33(40)41)38-34(42)45-19-29-26-14-8-6-12-24(26)25-13-7-9-15-27(25)29/h6-9,12-15,20,29-30,39H,10-11,16-19H2,1-5H3,(H,36,37)(H,38,42)(H,40,41)/t30-/m0/s1
• InChIKey: ZKHOGJGTGOHNMF-PMERELPUSA-N
• XLogP: 5.30
• TPSA: 155.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid?

The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid (CID 125281035) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid.

What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid?

The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid is Cc1c(C)c(S(=O)(=O)NN/C=N/CCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid?

The InChIKey is ZKHOGJGTGOHNMF-PMERELPUSA-N. The full InChI is InChI=1S/C35H42N4O7S/c1-21-22(2)32(23(3)28-18-35(4,5)46-31(21)28)47(43,44)39-37-20-36-17-11-10-16-30(33(40)41)38-34(42)45-19-29-26-14-8-6-12-24(26)25-13-7-9-15-27(25)29/h6-9,12-15,20,29-30,39H,10-11,16-19H2,1-5H3,(H,36,37)(H,38,42)(H,40,41)/t30-/m0/s1.

What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid?

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid has a molecular weight of 662.81 g/mol, XLogP of 5.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]hydrazinyl]methylideneamino]hexanoic acid is sourced from PubChem (CID 125281035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).