tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

C103H147Cl2N13O19 — CID 157456583

About tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (PubChem CID 157456583) has the molecular formula C103H147Cl2N13O19 and a molecular weight of 1942.29 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• PubChem CID: 157456583
• Molecular Formula: C103H147Cl2N13O19
• Molecular Weight: 1942.29 g/mol
• Exact Mass: 1940.03
• IUPAC Name: tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
• SMILES: C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)N(C)Cc1ccccc1.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl)C(=O)C(=O)NCC=C.C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C
• InChI: InChI=1S/C39H57N5O7.C32H40Cl2N4O6.C32H50N4O6/c1-8-9-20-28(33(46)35(48)40-22-21-29(45)43(7)23-25-16-12-10-13-17-25)41-34(47)32-30-27(39(30,5)6)24-44(32)36(49)31(26-18-14-11-15-19-26)42-37(50)51-38(2,3)4;1-6-8-13-22(26(39)28(41)35-14-7-2)36-27(40)25-23-21(32(23,33)34)17-38(25)29(42)24(37-30(43)44-31(3,4)5)20-15-18-11-9-10-12-19(18)16-20;1-8-10-17-22(26(37)28(39)33-18-11-9-2)34-27(38)25-23-21(32(23,6)7)19-36(25)29(40)24(20-15-13-12-14-16-20)35-30(41)42-31(3,4)5/h8,10,12-13,16-17,26-28,30-32H,1,9,11,14-15,18-24H2,2-7H3,(H,40,48)(H,41,47)(H,42,50);6-7,9-12,20-25H,1-2,8,13-17H2,3-5H3,(H,35,41)(H,36,40)(H,37,43);8-9,20-25H,1-2,10-19H2,3-7H3,(H,33,39)(H,34,38)(H,35,41)/t27-,28?,30-,31-,32-;2*21-,22?,23-,24-,25-/m000/s1
• InChIKey: BTKRLKSZOZDLRF-BBJCCUQWSA-N
• XLogP: 11.03
• TPSA: 422.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 40
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1942.29
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate (CID 157456583) is tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)N(C)Cc1ccccc1.C=CCCC(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1Cc3ccccc3C1)C2(Cl)Cl)C(=O)C(=O)NCC=C.C=CCCNC(=O)C(=O)C(CCC=C)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C2(C)C.

What is the InChIKey of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

The InChIKey is BTKRLKSZOZDLRF-BBJCCUQWSA-N. The full InChI is InChI=1S/C39H57N5O7.C32H40Cl2N4O6.C32H50N4O6/c1-8-9-20-28(33(46)35(48)40-22-21-29(45)43(7)23-25-16-12-10-13-17-25)41-34(47)32-30-27(39(30,5)6)24-44(32)36(49)31(26-18-14-11-15-19-26)42-37(50)51-38(2,3)4;1-6-8-13-22(26(39)28(41)35-14-7-2)36-27(40)25-23-21(32(23,33)34)17-38(25)29(42)24(37-30(43)44-31(3,4)5)20-15-18-11-9-10-12-19(18)16-20;1-8-10-17-22(26(37)28(39)33-18-11-9-2)34-27(38)25-23-21(32(23,6)7)19-36(25)29(40)24(20-15-13-12-14-16-20)35-30(41)42-31(3,4)5/h8,10,12-13,16-17,26-28,30-32H,1,9,11,14-15,18-24H2,2-7H3,(H,40,48)(H,41,47)(H,42,50);6-7,9-12,20-25H,1-2,8,13-17H2,3-5H3,(H,35,41)(H,36,40)(H,37,43);8-9,20-25H,1-2,10-19H2,3-7H3,(H,33,39)(H,34,38)(H,35,41)/t27-,28?,30-,31-,32-;2*21-,22?,23-,24-,25-/m000/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate has a molecular weight of 1942.29 g/mol, XLogP of 11.03, 40 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 157456583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).