tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C26H36ClN3O6S — CID 87358516

About tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 87358516) has the molecular formula C26H36ClN3O6S and a molecular weight of 554.11 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 87358516
• Molecular Formula: C26H36ClN3O6S
• Molecular Weight: 554.11 g/mol
• Exact Mass: 553.20
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(CCl)cc(=O)oc2c1
• InChI: InChI=1S/C26H36ClN3O6S/c1-15(2)11-20(30-25(34)36-26(3,4)5)24(33)29-19(9-10-37-6)23(32)28-17-7-8-18-16(14-27)12-22(31)35-21(18)13-17/h7-8,12-13,15,19-20H,9-11,14H2,1-6H3,(H,28,32)(H,29,33)(H,30,34)/t19-,20-/m0/s1
• InChIKey: NROYVKTUOAOXCV-PMACEKPBSA-N
• XLogP: 4.65
• TPSA: 126.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.11
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 87358516) is tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(CCl)cc(=O)oc2c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is NROYVKTUOAOXCV-PMACEKPBSA-N. The full InChI is InChI=1S/C26H36ClN3O6S/c1-15(2)11-20(30-25(34)36-26(3,4)5)24(33)29-19(9-10-37-6)23(32)28-17-7-8-18-16(14-27)12-22(31)35-21(18)13-17/h7-8,12-13,15,19-20H,9-11,14H2,1-6H3,(H,28,32)(H,29,33)(H,30,34)/t19-,20-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 554.11 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[4-(chloromethyl)-2-oxochromen-7-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 87358516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).