(2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

C32H39N3O5S — CID 100592088

About (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

(2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 100592088) has the molecular formula C32H39N3O5S and a molecular weight of 577.75 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 100592088
• Molecular Formula: C32H39N3O5S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.26
• IUPAC Name: (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
• SMILES: CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
• InChI: InChI=1S/C32H39N3O5S/c1-3-27(32(37)33-25-14-5-4-6-15-25)34(22-23-11-7-16-26(21-23)40-2)30(36)19-10-20-35-28-17-8-12-24-13-9-18-29(31(24)28)41(35,38)39/h7-9,11-13,16-18,21,25,27H,3-6,10,14-15,19-20,22H2,1-2H3,(H,33,37)/t27-/m0/s1
• InChIKey: MSXZWLFJMARLPV-MHZLTWQESA-N
• XLogP: 5.39
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The IUPAC name of (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 100592088) is (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

What is the SMILES notation for (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The canonical SMILES for (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O.

What is the InChIKey of (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

The InChIKey is MSXZWLFJMARLPV-MHZLTWQESA-N. The full InChI is InChI=1S/C32H39N3O5S/c1-3-27(32(37)33-25-14-5-4-6-15-25)34(22-23-11-7-16-26(21-23)40-2)30(36)19-10-20-35-28-17-8-12-24-13-9-18-29(31(24)28)41(35,38)39/h7-9,11-13,16-18,21,25,27H,3-6,10,14-15,19-20,22H2,1-2H3,(H,33,37)/t27-/m0/s1.

What are the key properties of (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?

(2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 577.75 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100592088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).