[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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

C36H60N6O7 — CID 11520406

IUPAC[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C
InChIInChI=1S/C36H60N6O7/c1-10-16-23(27(43)30(45)38-19-11-2)39-29(44)26-25-22(35(25,7)8)20-42(26)31(46)28(36(9)17-14-13-15-18-36)41-32(47)40-24(34(4,5)6)21-49-33(48)37-12-3/h11,22-26,28H,2,10,12-21H2,1,3-9H3,(H,37,48)(H,38,45)(H,39,44)(H2,40,41,47)/t22-,23?,24+,25-,26-,28+/m0/s1
InChIKeyQDOKHDPKTNENPS-OAPFUQOQSA-N
MW688.91 g/mol
LogP3.42
Rot. Bonds15

About [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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

[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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 (PubChem CID 11520406) has the molecular formula C36H60N6O7 and a molecular weight of 688.91 g/mol. Its IUPAC name is [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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.

Molecular Properties

Compound Name[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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
PubChem CID11520406
Molecular FormulaC36H60N6O7
Molecular Weight688.91 g/mol
Exact Mass688.45
IUPAC Name[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C
InChIInChI=1S/C36H60N6O7/c1-10-16-23(27(43)30(45)38-19-11-2)39-29(44)26-25-22(35(25,7)8)20-42(26)31(46)28(36(9)17-14-13-15-18-36)41-32(47)40-24(34(4,5)6)21-49-33(48)37-12-3/h11,22-26,28H,2,10,12-21H2,1,3-9H3,(H,37,48)(H,38,45)(H,39,44)(H2,40,41,47)/t22-,23?,24+,25-,26-,28+/m0/s1
InChIKeyQDOKHDPKTNENPS-OAPFUQOQSA-N
XLogP3.42
TPSA175.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.91
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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?
The IUPAC name of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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 11520406) is [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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.
What is the SMILES notation for [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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?
The canonical SMILES for [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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 is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C2(C)C.
What is the InChIKey of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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?
The InChIKey is QDOKHDPKTNENPS-OAPFUQOQSA-N. The full InChI is InChI=1S/C36H60N6O7/c1-10-16-23(27(43)30(45)38-19-11-2)39-29(44)26-25-22(35(25,7)8)20-42(26)31(46)28(36(9)17-14-13-15-18-36)41-32(47)40-24(34(4,5)6)21-49-33(48)37-12-3/h11,22-26,28H,2,10,12-21H2,1,3-9H3,(H,37,48)(H,38,45)(H,39,44)(H2,40,41,47)/t22-,23?,24+,25-,26-,28+/m0/s1.
What are the key properties of [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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?
[(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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 has a molecular weight of 688.91 g/mol, XLogP of 3.42, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(1S)-2-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-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 is sourced from PubChem (CID 11520406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).