(8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C37H60N6O7S2 — CID 46881810

IUPAC(8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)SCCS2
InChIInChI=1S/C37H60N6O7S2/c1-11-13-14-23(28(46)31(48)38-15-12-2)39-30(47)24-18-37(51-16-17-52-37)22-43(24)32(49)29(35(6,7)8)41-33(50)40-25(34(3,4)5)21-42-26(44)19-36(9,10)20-27(42)45/h12,23-25,29H,2,11,13-22H2,1,3-10H3,(H,38,48)(H,39,47)(H2,40,41,50)/t23?,24-,25-,29+/m0/s1
InChIKeyWPURLRUMJJYYBK-VMQJWZCESA-N
MW765.06 g/mol
LogP3.61
Rot. Bonds14

About (8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 46881810) has the molecular formula C37H60N6O7S2 and a molecular weight of 765.06 g/mol. Its IUPAC name is (8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID46881810
Molecular FormulaC37H60N6O7S2
Molecular Weight765.06 g/mol
Exact Mass764.40
IUPAC Name(8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)SCCS2
InChIInChI=1S/C37H60N6O7S2/c1-11-13-14-23(28(46)31(48)38-15-12-2)39-30(47)24-18-37(51-16-17-52-37)22-43(24)32(49)29(35(6,7)8)41-33(50)40-25(34(3,4)5)21-42-26(44)19-36(9,10)20-27(42)45/h12,23-25,29H,2,11,13-22H2,1,3-10H3,(H,38,48)(H,39,47)(H2,40,41,50)/t23?,24-,25-,29+/m0/s1
InChIKeyWPURLRUMJJYYBK-VMQJWZCESA-N
XLogP3.61
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.06
LogP ≤ 53.61
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 46881810) is (8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CC2(CN1C(=O)[C@@H](NC(=O)N[C@@H](CN1C(=O)CC(C)(C)CC1=O)C(C)(C)C)C(C)(C)C)SCCS2.
What is the InChIKey of (8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is WPURLRUMJJYYBK-VMQJWZCESA-N. The full InChI is InChI=1S/C37H60N6O7S2/c1-11-13-14-23(28(46)31(48)38-15-12-2)39-30(47)24-18-37(51-16-17-52-37)22-43(24)32(49)29(35(6,7)8)41-33(50)40-25(34(3,4)5)21-42-26(44)19-36(9,10)20-27(42)45/h12,23-25,29H,2,11,13-22H2,1,3-10H3,(H,38,48)(H,39,47)(H2,40,41,50)/t23?,24-,25-,29+/m0/s1.
What are the key properties of (8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 765.06 g/mol, XLogP of 3.61, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 46881810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).