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

C36H59N5O7S3 — CID 46881814

IUPAC(3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
SMILESC=CCNC(=O)C(=O)C(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
InChIInChI=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
InChIKeyWKPKEGBVEVFZNK-ZLEDJERYSA-N
MW770.10 g/mol
LogP3.94
Rot. Bonds13

About (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[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-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 46881814) 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-[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-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
PubChem CID46881814
Molecular FormulaC36H59N5O7S3
Molecular Weight770.10 g/mol
Exact Mass769.36
IUPAC Name(3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
SMILESC=CCNC(=O)C(=O)C(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
InChIInChI=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
InChIKeyWKPKEGBVEVFZNK-ZLEDJERYSA-N
XLogP3.94
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.10
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[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-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 46881814) is (3S)-2-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[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-[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-[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(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-[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-ZLEDJERYSA-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-[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-[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-[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 46881814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).