N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

C27H37N4O6S- — CID 59475611

About N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate

N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 59475611) has the molecular formula C27H37N4O6S- and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
• PubChem CID: 59475611
• Molecular Formula: C27H37N4O6S-
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
• SMILES: C=C(C)CSC[C@H](/N=C(\[O-])OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC
• InChI: InChI=1S/C27H38N4O6S/c1-16(2)14-38-15-22(31-26(35)37-27(4,5)6)24(33)29-17(3)23(32)30-21(25(34)36-7)12-18-13-28-20-11-9-8-10-19(18)20/h8-11,13,17,21-22,28H,1,12,14-15H2,2-7H3,(H,29,33)(H,30,32)(H,31,35)/p-1/t17-,21-,22-/m0/s1
• InChIKey: ZWLSOTVFFSQERW-HSQYWUDLSA-M
• XLogP: 2.08
• TPSA: 144.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?

The IUPAC name of N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 59475611) is N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate.

What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?

The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is C=C(C)CSC[C@H](/N=C(\[O-])OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC.

What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?

The InChIKey is ZWLSOTVFFSQERW-HSQYWUDLSA-M. The full InChI is InChI=1S/C27H38N4O6S/c1-16(2)14-38-15-22(31-26(35)37-27(4,5)6)24(33)29-17(3)23(32)30-21(25(34)36-7)12-18-13-28-20-11-9-8-10-19(18)20/h8-11,13,17,21-22,28H,1,12,14-15H2,2-7H3,(H,29,33)(H,30,32)(H,31,35)/p-1/t17-,21-,22-/m0/s1.

What are the key properties of N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate?

N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 545.68 g/mol, XLogP of 2.08, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(2-methylprop-2-enylsulfanyl)-1-oxopropan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 59475611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).