2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid

C37H45N5O8S — CID 101454109

About 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid

2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid (PubChem CID 101454109) has the molecular formula C37H45N5O8S and a molecular weight of 719.86 g/mol. Its IUPAC name is 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid
• PubChem CID: 101454109
• Molecular Formula: C37H45N5O8S
• Molecular Weight: 719.86 g/mol
• Exact Mass: 719.30
• IUPAC Name: 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C37H45N5O8S/c1-21-22(2)33(23(3)24-16-17-37(4,5)50-32(21)24)51(47,48)42-35(38)39-18-10-15-30(34(45)40-19-31(43)44)41-36(46)49-20-29-27-13-8-6-11-25(27)26-12-7-9-14-28(26)29/h6-9,11-14,29-30H,10,15-20H2,1-5H3,(H,40,45)(H,41,46)(H,43,44)(H3,38,39,42)/t30-/m0/s1
• InChIKey: ZZYKJFGPTUSMQN-PMERELPUSA-N
• XLogP: 4.20
• TPSA: 198.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.86
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid (CID 101454109) is 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)NCC(=O)O)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid?

The InChIKey is ZZYKJFGPTUSMQN-PMERELPUSA-N. The full InChI is InChI=1S/C37H45N5O8S/c1-21-22(2)33(23(3)24-16-17-37(4,5)50-32(21)24)51(47,48)42-35(38)39-18-10-15-30(34(45)40-19-31(43)44)41-36(46)49-20-29-27-13-8-6-11-25(27)26-12-7-9-14-28(26)29/h6-9,11-14,29-30H,10,15-20H2,1-5H3,(H,40,45)(H,41,46)(H,43,44)(H3,38,39,42)/t30-/m0/s1.

What are the key properties of 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid?

2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid has a molecular weight of 719.86 g/mol, XLogP of 4.20, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]acetic acid is sourced from PubChem (CID 101454109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).