tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate

C38H54N6O6S — CID 123198258

About tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate

tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate (PubChem CID 123198258) has the molecular formula C38H54N6O6S and a molecular weight of 722.95 g/mol. Its IUPAC name is tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate
• PubChem CID: 123198258
• Molecular Formula: C38H54N6O6S
• Molecular Weight: 722.95 g/mol
• Exact Mass: 722.38
• IUPAC Name: tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate
• SMILES: CC(C)N(C)C(=O)NC(CCN(C)C(=O)OC(C)(C)C)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
• InChI: InChI=1S/C38H54N6O6S/c1-27(2)44(7)35(46)42-33(20-21-43(6)37(48)50-38(3,4)5)34(45)40-30(22-28-14-10-8-11-15-28)18-19-31(23-29-16-12-9-13-17-29)41-36(47)49-25-32-24-39-26-51-32/h8-17,24,26-27,30-31,33H,18-23,25H2,1-7H3,(H,40,45)(H,41,47)(H,42,46)
• InChIKey: MJCOYNCNXAYUNL-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.95
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate (CID 123198258) is tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate is CC(C)N(C)C(=O)NC(CCN(C)C(=O)OC(C)(C)C)C(=O)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.

What is the InChIKey of tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate?

The InChIKey is MJCOYNCNXAYUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N6O6S/c1-27(2)44(7)35(46)42-33(20-21-43(6)37(48)50-38(3,4)5)34(45)40-30(22-28-14-10-8-11-15-28)18-19-31(23-29-16-12-9-13-17-29)41-36(47)49-25-32-24-39-26-51-32/h8-17,24,26-27,30-31,33H,18-23,25H2,1-7H3,(H,40,45)(H,41,47)(H,42,46).

What are the key properties of tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate?

tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate has a molecular weight of 722.95 g/mol, XLogP of 6.16, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate is sourced from PubChem (CID 123198258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).