(3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

C36H59N5O7S3 — CID 88883747

About (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

(3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 88883747) has the molecular formula C36H59N5O7S3 and a molecular weight of 770.10 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 88883747
• Molecular Formula: C36H59N5O7S3
• Molecular Weight: 770.10 g/mol
• Exact Mass: 769.36
• IUPAC Name: (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)SCCCS2
• InChI: InChI=1S/C36H59N5O7S3/c1-8-17-37-30(44)27(42)25(20-24-13-14-24)38-29(43)26-21-36(49-18-12-19-50-36)22-41(26)31(45)28(33(2,3)4)39-32(46)40-35(15-10-9-11-16-35)23-51(47,48)34(5,6)7/h8,24-26,28H,1,9-23H2,2-7H3,(H,37,44)(H,38,43)(H2,39,40,46)/t25-,26-,28+/m0/s1
• InChIKey: WKPKEGBVEVFZNK-UNCTUWKVSA-N
• XLogP: 3.94
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.10
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 88883747) is (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is C=CCNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)SCCCS2.

What is the InChIKey of (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is WKPKEGBVEVFZNK-UNCTUWKVSA-N. The full InChI is InChI=1S/C36H59N5O7S3/c1-8-17-37-30(44)27(42)25(20-24-13-14-24)38-29(43)26-21-36(49-18-12-19-50-36)22-41(26)31(45)28(33(2,3)4)39-32(46)40-35(15-10-9-11-16-35)23-51(47,48)34(5,6)7/h8,24-26,28H,1,9-23H2,2-7H3,(H,37,44)(H,38,43)(H2,39,40,46)/t25-,26-,28+/m0/s1.

What are the key properties of (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

(3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 770.10 g/mol, XLogP of 3.94, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 88883747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).