tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C69H95N11O17S4 — CID 159078837

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 159078837) has the molecular formula C69H95N11O17S4 and a molecular weight of 1478.85 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 159078837
• Molecular Formula: C69H95N11O17S4
• Molecular Weight: 1478.85 g/mol
• Exact Mass: 1477.58
• IUPAC Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCN.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)CCCNC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)O)cs4)cs3)CC2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H47N5O8S2.C27H32N4O7S2.C7H16N2O2/c1-21-10-11-22(40(21)32(46)48-34(5,6)7)17-28(44)39-35(14-15-35)27(43)18-23(41)12-13-29-37-25(20-49-29)30-38-24(19-50-30)26(42)9-8-16-36-31(45)47-33(2,3)4;1-15-5-6-16(31(15)25(37)38-26(2,3)4)11-21(34)30-27(9-10-27)20(33)12-17(32)7-8-22-28-18(13-39-22)23-29-19(14-40-23)24(35)36;1-7(2,3)11-6(10)9-5-4-8/h17,19-21H,8-16,18H2,1-7H3,(H,36,45)(H,39,44);11,13-15H,5-10,12H2,1-4H3,(H,30,34)(H,35,36);4-5,8H2,1-3H3,(H,9,10)/b22-17-;16-11-;/t21-;15-;/m00./s1
• InChIKey: KAPFAUKUBHQFJF-RACKCNIWSA-N
• XLogP: 11.01
• TPSA: 394.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1478.85
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 159078837) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCN.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)CCCNC(=O)OC(C)(C)C)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.C[C@H]1CC/C(=C/C(=O)NC2(C(=O)CC(=O)CCc3nc(-c4nc(C(=O)O)cs4)cs3)CC2)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is KAPFAUKUBHQFJF-RACKCNIWSA-N. The full InChI is InChI=1S/C35H47N5O8S2.C27H32N4O7S2.C7H16N2O2/c1-21-10-11-22(40(21)32(46)48-34(5,6)7)17-28(44)39-35(14-15-35)27(43)18-23(41)12-13-29-37-25(20-49-29)30-38-24(19-50-30)26(42)9-8-16-36-31(45)47-33(2,3)4;1-15-5-6-16(31(15)25(37)38-26(2,3)4)11-21(34)30-27(9-10-27)20(33)12-17(32)7-8-22-28-18(13-39-22)23-29-19(14-40-23)24(35)36;1-7(2,3)11-6(10)9-5-4-8/h17,19-21H,8-16,18H2,1-7H3,(H,36,45)(H,39,44);11,13-15H,5-10,12H2,1-4H3,(H,30,34)(H,35,36);4-5,8H2,1-3H3,(H,9,10)/b22-17-;16-11-;/t21-;15-;/m00./s1.

What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1478.85 g/mol, XLogP of 11.01, 26 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2S,5Z)-2-methyl-5-[2-[[1-[5-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-3-oxopentanoyl]cyclopropyl]amino]-2-oxoethylidene]pyrrolidine-1-carboxylate;2-[2-[5-[1-[[(2Z)-2-[(5S)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-ylidene]acetyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159078837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).