tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate

C33H41Cl2N5O4S2 — CID 58714438

About tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate (PubChem CID 58714438) has the molecular formula C33H41Cl2N5O4S2 and a molecular weight of 706.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 58714438
• Molecular Formula: C33H41Cl2N5O4S2
• Molecular Weight: 706.76 g/mol
• Exact Mass: 705.20
• IUPAC Name: tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C33H41Cl2N5O4S2/c1-5-7-27(38-31(43)44-33(2,3)4)30(42)37-24-9-6-8-22(17-24)28-19-45-32(39-28)46-20-29(41)36-23-12-14-40(15-13-23)18-21-10-11-25(34)26(35)16-21/h6,8-11,16-17,19,23,27H,5,7,12-15,18,20H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)/t27-/m0/s1
• InChIKey: RFCROKNHTHTDLC-MHZLTWQESA-N
• XLogP: 7.62
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.76
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate (CID 58714438) is tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate is CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1.

What is the InChIKey of tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate?

The InChIKey is RFCROKNHTHTDLC-MHZLTWQESA-N. The full InChI is InChI=1S/C33H41Cl2N5O4S2/c1-5-7-27(38-31(43)44-33(2,3)4)30(42)37-24-9-6-8-22(17-24)28-19-45-32(39-28)46-20-29(41)36-23-12-14-40(15-13-23)18-21-10-11-25(34)26(35)16-21/h6,8-11,16-17,19,23,27H,5,7,12-15,18,20H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)/t27-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate has a molecular weight of 706.76 g/mol, XLogP of 7.62, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 58714438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).