tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate

C40H61N5O9S2 — CID 58606373

About tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 58606373) has the molecular formula C40H61N5O9S2 and a molecular weight of 820.09 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 58606373
• Molecular Formula: C40H61N5O9S2
• Molecular Weight: 820.09 g/mol
• Exact Mass: 819.39
• IUPAC Name: tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C40H61N5O9S2/c1-10-11-18-27(31(47)34(49)41-22-29(46)43-30(26-16-13-12-14-17-26)36(51)54-39(7,8)9)42-33(48)28-21-40(55-19-15-20-56-40)24-45(28)35(50)32(38(4,5)6)44-37(52)53-23-25(2)3/h12-14,16-17,25,27-28,30,32H,10-11,15,18-24H2,1-9H3,(H,41,49)(H,42,48)(H,43,46)(H,44,52)/t27?,28-,30?,32+/m0/s1
• InChIKey: IIHCLNKLTHOPGQ-HGUCJESGSA-N
• XLogP: 4.51
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.09
LogP ≤ 5	4.51
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-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate (CID 58606373) is tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate.

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

The canonical SMILES for tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate is CCCCC(NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)SCCCS2)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.

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

The InChIKey is IIHCLNKLTHOPGQ-HGUCJESGSA-N. The full InChI is InChI=1S/C40H61N5O9S2/c1-10-11-18-27(31(47)34(49)41-22-29(46)43-30(26-16-13-12-14-17-26)36(51)54-39(7,8)9)42-33(48)28-21-40(55-19-15-20-56-40)24-45(28)35(50)32(38(4,5)6)44-37(52)53-23-25(2)3/h12-14,16-17,25,27-28,30,32H,10-11,15,18-24H2,1-9H3,(H,41,49)(H,42,48)(H,43,46)(H,44,52)/t27?,28-,30?,32+/m0/s1.

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

tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 820.09 g/mol, XLogP of 4.51, 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-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 58606373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).