(8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C38H60N6O7S2 — CID 46881811

IUPAC(8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC1CC1)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/C38H60N6O7S2/c1-10-15-39-32(49)29(47)24(14-13-23-11-12-23)40-31(48)25-18-38(52-16-17-53-38)22-44(25)33(50)30(36(5,6)7)42-34(51)41-26(35(2,3)4)21-43-27(45)19-37(8,9)20-28(43)46/h10,23-26,30H,1,11-22H2,2-9H3,(H,39,49)(H,40,48)(H2,41,42,51)/t24?,25-,26-,30+/m0/s1
InChIKeyARKLRFADULILDK-PEQAKBIOSA-N
MW777.07 g/mol
LogP3.61
Rot. Bonds14

About (8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 46881811) has the molecular formula C38H60N6O7S2 and a molecular weight of 777.07 g/mol. Its IUPAC name is (8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID46881811
Molecular FormulaC38H60N6O7S2
Molecular Weight777.07 g/mol
Exact Mass776.40
IUPAC Name(8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC1CC1)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/C38H60N6O7S2/c1-10-15-39-32(49)29(47)24(14-13-23-11-12-23)40-31(48)25-18-38(52-16-17-53-38)22-44(25)33(50)30(36(5,6)7)42-34(51)41-26(35(2,3)4)21-43-27(45)19-37(8,9)20-28(43)46/h10,23-26,30H,1,11-22H2,2-9H3,(H,39,49)(H,40,48)(H2,41,42,51)/t24?,25-,26-,30+/m0/s1
InChIKeyARKLRFADULILDK-PEQAKBIOSA-N
XLogP3.61
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.07
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)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 46881811) is (8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is C=CCNC(=O)C(=O)C(CCC1CC1)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)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is ARKLRFADULILDK-PEQAKBIOSA-N. The full InChI is InChI=1S/C38H60N6O7S2/c1-10-15-39-32(49)29(47)24(14-13-23-11-12-23)40-31(48)25-18-38(52-16-17-53-38)22-44(25)33(50)30(36(5,6)7)42-34(51)41-26(35(2,3)4)21-43-27(45)19-37(8,9)20-28(43)46/h10,23-26,30H,1,11-22H2,2-9H3,(H,39,49)(H,40,48)(H2,41,42,51)/t24?,25-,26-,30+/m0/s1.
What are the key properties of (8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 777.07 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)-N-[5-cyclopropyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 46881811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).