(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C40H60N6O7S — CID 58766658

IUPAC(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CC3=C(C=CC3)S1(=O)=O)C(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C40H60N6O7S/c1-7-19-41-36(49)34(47)28(20-24-13-11-14-24)42-35(48)33-31-27(40(31,5)6)22-46(33)37(50)32(25-15-9-8-10-16-25)44-38(51)43-30(39(2,3)4)23-45-21-26-17-12-18-29(26)54(45,52)53/h7,12,18,24-25,27-28,30-33H,1,8-11,13-17,19-23H2,2-6H3,(H,41,49)(H,42,48)(H2,43,44,51)/t27-,28?,30+,31-,32-,33-/m0/s1
InChIKeyYWIQKTKPGVLPKG-QDLNKCLWSA-N
MW769.02 g/mol
LogP3.54
Rot. Bonds14

About (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58766658) has the molecular formula C40H60N6O7S and a molecular weight of 769.02 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID58766658
Molecular FormulaC40H60N6O7S
Molecular Weight769.02 g/mol
Exact Mass768.42
IUPAC Name(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CC3=C(C=CC3)S1(=O)=O)C(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C40H60N6O7S/c1-7-19-41-36(49)34(47)28(20-24-13-11-14-24)42-35(48)33-31-27(40(31,5)6)22-46(33)37(50)32(25-15-9-8-10-16-25)44-38(51)43-30(39(2,3)4)23-45-21-26-17-12-18-29(26)54(45,52)53/h7,12,18,24-25,27-28,30-33H,1,8-11,13-17,19-23H2,2-6H3,(H,41,49)(H,42,48)(H2,43,44,51)/t27-,28?,30+,31-,32-,33-/m0/s1
InChIKeyYWIQKTKPGVLPKG-QDLNKCLWSA-N
XLogP3.54
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.02
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58766658) is (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN1CC3=C(C=CC3)S1(=O)=O)C(C)(C)C)C1CCCCC1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is YWIQKTKPGVLPKG-QDLNKCLWSA-N. The full InChI is InChI=1S/C40H60N6O7S/c1-7-19-41-36(49)34(47)28(20-24-13-11-14-24)42-35(48)33-31-27(40(31,5)6)22-46(33)37(50)32(25-15-9-8-10-16-25)44-38(51)43-30(39(2,3)4)23-45-21-26-17-12-18-29(26)54(45,52)53/h7,12,18,24-25,27-28,30-33H,1,8-11,13-17,19-23H2,2-6H3,(H,41,49)(H,42,48)(H2,43,44,51)/t27-,28?,30+,31-,32-,33-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 769.02 g/mol, XLogP of 3.54, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58766658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).