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

C41H55N7O6S2 — CID 126762092

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

tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate (PubChem CID 126762092) has the molecular formula C41H55N7O6S2 and a molecular weight of 806.07 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate
• PubChem CID: 126762092
• Molecular Formula: C41H55N7O6S2
• Molecular Weight: 806.07 g/mol
• Exact Mass: 805.37
• IUPAC Name: tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate
• SMILES: CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
• InChI: InChI=1S/C41H55N7O6S2/c1-28(2)37-45-33(26-55-37)24-48(6)38(50)47-35(19-20-43-39(51)54-41(3,4)5)36(49)44-31(21-29-13-9-7-10-14-29)17-18-32(22-30-15-11-8-12-16-30)46-40(52)53-25-34-23-42-27-56-34/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,43,51)(H,44,49)(H,46,52)(H,47,50)/t31-,32?,35-/m0/s1
• InChIKey: GWWMEYKCTAOPPW-YFKUROEASA-N
• XLogP: 7.19
• TPSA: 163.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.07
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate (CID 126762092) is tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.

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

The InChIKey is GWWMEYKCTAOPPW-YFKUROEASA-N. The full InChI is InChI=1S/C41H55N7O6S2/c1-28(2)37-45-33(26-55-37)24-48(6)38(50)47-35(19-20-43-39(51)54-41(3,4)5)36(49)44-31(21-29-13-9-7-10-14-29)17-18-32(22-30-15-11-8-12-16-30)46-40(52)53-25-34-23-42-27-56-34/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,43,51)(H,44,49)(H,46,52)(H,47,50)/t31-,32?,35-/m0/s1.

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

tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate has a molecular weight of 806.07 g/mol, XLogP of 7.19, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-4-[[(2S)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 126762092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).