tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate

C42H61N5O9S2 — CID 58605742

About tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 58605742) has the molecular formula C42H61N5O9S2 and a molecular weight of 844.11 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 58605742
• Molecular Formula: C42H61N5O9S2
• Molecular Weight: 844.11 g/mol
• Exact Mass: 843.39
• IUPAC Name: tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CC(C)COC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1)SCCCS2)C1CCCCC1
• InChI: InChI=1S/C42H61N5O9S2/c1-26(2)24-55-40(54)46-33(28-13-8-6-9-14-28)38(52)47-25-42(57-19-12-20-58-42)22-31(47)36(50)44-30(21-27-17-18-27)35(49)37(51)43-23-32(48)45-34(29-15-10-7-11-16-29)39(53)56-41(3,4)5/h7,10-11,15-16,26-28,30-31,33-34H,6,8-9,12-14,17-25H2,1-5H3,(H,43,51)(H,44,50)(H,45,48)(H,46,54)/t30?,31?,33-,34?/m0/s1
• InChIKey: ICQVNZPKAGBQJY-OJEOKCMOSA-N
• XLogP: 4.65
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.11
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate (CID 58605742) is tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate is CC(C)COC(=O)N[C@H](C(=O)N1CC2(CC1C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1)SCCCS2)C1CCCCC1.

What is the InChIKey of tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is ICQVNZPKAGBQJY-OJEOKCMOSA-N. The full InChI is InChI=1S/C42H61N5O9S2/c1-26(2)24-55-40(54)46-33(28-13-8-6-9-14-28)38(52)47-25-42(57-19-12-20-58-42)22-31(47)36(50)44-30(21-27-17-18-27)35(49)37(51)43-23-32(48)45-34(29-15-10-7-11-16-29)39(53)56-41(3,4)5/h7,10-11,15-16,26-28,30-31,33-34H,6,8-9,12-14,17-25H2,1-5H3,(H,43,51)(H,44,50)(H,45,48)(H,46,54)/t30?,31?,33-,34?/m0/s1.

What are the key properties of tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate?

tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 844.11 g/mol, XLogP of 4.65, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 58605742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).