[(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C30H48N4O6 — CID 58908835

IUPAC[(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC1CC[C@H](C)C1)C(C)(C)C)C2(C)C
InChIInChI=1S/C30H48N4O6/c1-9-11-20(23(35)26(37)31-14-10-2)32-25(36)22-21-19(30(21,7)8)16-34(22)27(38)24(29(4,5)6)33-28(39)40-18-13-12-17(3)15-18/h10,17-22,24H,2,9,11-16H2,1,3-8H3,(H,31,37)(H,32,36)(H,33,39)/t17-,18?,19-,20?,21?,22-,24+/m0/s1
InChIKeyZUPDBHCRXASDDI-YDUHTGKHSA-N
MW560.74 g/mol
LogP2.96
Rot. Bonds11

About [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

[(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58908835) has the molecular formula C30H48N4O6 and a molecular weight of 560.74 g/mol. Its IUPAC name is [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID58908835
Molecular FormulaC30H48N4O6
Molecular Weight560.74 g/mol
Exact Mass560.36
IUPAC Name[(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC1CC[C@H](C)C1)C(C)(C)C)C2(C)C
InChIInChI=1S/C30H48N4O6/c1-9-11-20(23(35)26(37)31-14-10-2)32-25(36)22-21-19(30(21,7)8)16-34(22)27(38)24(29(4,5)6)33-28(39)40-18-13-12-17(3)15-18/h10,17-22,24H,2,9,11-16H2,1,3-8H3,(H,31,37)(H,32,36)(H,33,39)/t17-,18?,19-,20?,21?,22-,24+/m0/s1
InChIKeyZUPDBHCRXASDDI-YDUHTGKHSA-N
XLogP2.96
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.74
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(3-methylcyclopentyl) N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21016491
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017511
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705673
tert-butyl N-[1-[2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705755
tert-butyl N-[1-[2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017327
tert-butyl N-[(2S)-1-[(1R,2S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605631
3-[2-(3,3-dimethylbutylamino)-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705447
cyclopropylmethyl (2S)-2-cyclopropyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 58846097
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705455
(1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908708
cyclopropylmethyl [(2S)-2-[[1-[(1R,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] carbonate
CID 143351705
[(2S)-2-cyclopentyl-2-[[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl] cyclopropylmethyl carbonate
CID 58818574

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58908835) is [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2[C@H](CN1C(=O)[C@@H](NC(=O)OC1CC[C@H](C)C1)C(C)(C)C)C2(C)C.
What is the InChIKey of [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZUPDBHCRXASDDI-YDUHTGKHSA-N. The full InChI is InChI=1S/C30H48N4O6/c1-9-11-20(23(35)26(37)31-14-10-2)32-25(36)22-21-19(30(21,7)8)16-34(22)27(38)24(29(4,5)6)33-28(39)40-18-13-12-17(3)15-18/h10,17-22,24H,2,9,11-16H2,1,3-8H3,(H,31,37)(H,32,36)(H,33,39)/t17-,18?,19-,20?,21?,22-,24+/m0/s1.
What are the key properties of [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
[(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 560.74 g/mol, XLogP of 2.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methylcyclopentyl] N-[(2S)-1-[(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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58908835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).