(8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C35H57N5O7S3 — CID 46881813

IUPAC(8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-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)SCCS2
InChIInChI=1S/C35H57N5O7S3/c1-8-16-36-29(43)26(41)24(19-23-12-13-23)37-28(42)25-20-35(48-17-18-49-35)21-40(25)30(44)27(32(2,3)4)38-31(45)39-34(14-10-9-11-15-34)22-50(46,47)33(5,6)7/h8,23-25,27H,1,9-22H2,2-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t24?,25-,27+/m0/s1
InChIKeyXHMYVCPPFBDMHN-QUTOWVFMSA-N
MW756.07 g/mol
LogP3.55
Rot. Bonds13

About (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 46881813) has the molecular formula C35H57N5O7S3 and a molecular weight of 756.07 g/mol. Its IUPAC name is (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID46881813
Molecular FormulaC35H57N5O7S3
Molecular Weight756.07 g/mol
Exact Mass755.34
IUPAC Name(8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-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)SCCS2
InChIInChI=1S/C35H57N5O7S3/c1-8-16-36-29(43)26(41)24(19-23-12-13-23)37-28(42)25-20-35(48-17-18-49-35)21-40(25)30(44)27(32(2,3)4)38-31(45)39-34(14-10-9-11-15-34)22-50(46,47)33(5,6)7/h8,23-25,27H,1,9-22H2,2-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t24?,25-,27+/m0/s1
InChIKeyXHMYVCPPFBDMHN-QUTOWVFMSA-N
XLogP3.55
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.07
LogP ≤ 53.55
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 (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 46881813) is (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-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)SCCS2.
What is the InChIKey of (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is XHMYVCPPFBDMHN-QUTOWVFMSA-N. The full InChI is InChI=1S/C35H57N5O7S3/c1-8-16-36-29(43)26(41)24(19-23-12-13-23)37-28(42)25-20-35(48-17-18-49-35)21-40(25)30(44)27(32(2,3)4)38-31(45)39-34(14-10-9-11-15-34)22-50(46,47)33(5,6)7/h8,23-25,27H,1,9-22H2,2-7H3,(H,36,43)(H,37,42)(H2,38,39,45)/t24?,25-,27+/m0/s1.
What are the key properties of (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 756.07 g/mol, XLogP of 3.55, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 46881813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).