methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate

C26H41N5O6S — CID 58560398

About methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate

methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate (PubChem CID 58560398) has the molecular formula C26H41N5O6S and a molecular weight of 551.71 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate
• PubChem CID: 58560398
• Molecular Formula: C26H41N5O6S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.28
• IUPAC Name: methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate
• SMILES: C=CC[C@H](NC(=O)[C@H](N)CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)OC
• InChI: InChI=1S/C26H41N5O6S/c1-8-10-20(24(33)36-7)30-23(32)19(27)11-9-14-29-25(28)31-38(34,35)22-16(3)15(2)21-18(17(22)4)12-13-26(5,6)37-21/h8,19-20H,1,9-14,27H2,2-7H3,(H,30,32)(H3,28,29,31)/t19-,20+/m1/s1
• InChIKey: AUKGDNGXSXJYGX-UXHICEINSA-N
• XLogP: 1.65
• TPSA: 175.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate?

The IUPAC name of methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate (CID 58560398) is methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate.

What is the SMILES notation for methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate?

The canonical SMILES for methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate is C=CC[C@H](NC(=O)[C@H](N)CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate?

The InChIKey is AUKGDNGXSXJYGX-UXHICEINSA-N. The full InChI is InChI=1S/C26H41N5O6S/c1-8-10-20(24(33)36-7)30-23(32)19(27)11-9-14-29-25(28)31-38(34,35)22-16(3)15(2)21-18(17(22)4)12-13-26(5,6)37-21/h8,19-20H,1,9-14,27H2,2-7H3,(H,30,32)(H3,28,29,31)/t19-,20+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate?

methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate has a molecular weight of 551.71 g/mol, XLogP of 1.65, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]pent-4-enoate is sourced from PubChem (CID 58560398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).