(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C44H64N6O8S — CID 58815042

IUPAC(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H]([C@@H]1CCN(Cc3ccc(OC)cc3)S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C44H64N6O8S/c1-10-12-16-31(35(51)39(53)45-24-11-2)46-38(52)34-33-30(43(33,6)7)27-50(34)40(54)37(44(8)22-14-13-15-23-44)48-41(55)47-36(42(3,4)5)32-21-25-49(59(32,56)57)26-28-17-19-29(58-9)20-18-28/h1,11,17-20,30-34,36-37H,2,12-16,21-27H2,3-9H3,(H,45,53)(H,46,52)(H2,47,48,55)/t30-,31?,32-,33-,34-,36-,37+/m0/s1
InChIKeyGQSCJAFIXXGDCV-IYDHSXBDSA-N
MW837.10 g/mol
LogP3.90
Rot. Bonds16

About (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58815042) has the molecular formula C44H64N6O8S and a molecular weight of 837.10 g/mol. Its IUPAC name is (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID58815042
Molecular FormulaC44H64N6O8S
Molecular Weight837.10 g/mol
Exact Mass836.45
IUPAC Name(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H]([C@@H]1CCN(Cc3ccc(OC)cc3)S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C44H64N6O8S/c1-10-12-16-31(35(51)39(53)45-24-11-2)46-38(52)34-33-30(43(33,6)7)27-50(34)40(54)37(44(8)22-14-13-15-23-44)48-41(55)47-36(42(3,4)5)32-21-25-49(59(32,56)57)26-28-17-19-29(58-9)20-18-28/h1,11,17-20,30-34,36-37H,2,12-16,21-27H2,3-9H3,(H,45,53)(H,46,52)(H2,47,48,55)/t30-,31?,32-,33-,34-,36-,37+/m0/s1
InChIKeyGQSCJAFIXXGDCV-IYDHSXBDSA-N
XLogP3.90
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500837.10
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(1S)-1-[(5R)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58814973
[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 58818472
[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclohexylmethyl)carbamate
CID 42637841
[(2S)-2-cyclohexyl-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]ethyl] N-(2-methylpropyl)carbamate
CID 58766824
(1R,2S,5S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58818639
3-[2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89133576
[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
CID 58818691
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclopentyl)acetyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11578375
(1R,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 11556806
(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(2-oxopiperidin-1-yl)butan-2-yl]carbamoylcarbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766687
(1R,2S,5S)-N-[(2S)-1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[(2S)-2-[[1-(1,1-dioxothian-2-yl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70672523
(2S)-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-[(2S)-2-[[(2S)-1-methoxy-3-methylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58818607

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58815042) is (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@@H]([C@@H]1CCN(Cc3ccc(OC)cc3)S1(=O)=O)C(C)(C)C)C1(C)CCCCC1)C2(C)C)C(=O)C(=O)NCC=C.
What is the InChIKey of (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is GQSCJAFIXXGDCV-IYDHSXBDSA-N. The full InChI is InChI=1S/C44H64N6O8S/c1-10-12-16-31(35(51)39(53)45-24-11-2)46-38(52)34-33-30(43(33,6)7)27-50(34)40(54)37(44(8)22-14-13-15-23-44)48-41(55)47-36(42(3,4)5)32-21-25-49(59(32,56)57)26-28-17-19-29(58-9)20-18-28/h1,11,17-20,30-34,36-37H,2,12-16,21-27H2,3-9H3,(H,45,53)(H,46,52)(H2,47,48,55)/t30-,31?,32-,33-,34-,36-,37+/m0/s1.
What are the key properties of (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 837.10 g/mol, XLogP of 3.90, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-[(2S)-2-[[(1R)-1-[(5S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2-thiazolidin-5-yl]-2,2-dimethylpropyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58815042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).