tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile

C109H177N13O33 — CID 167650022

About tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile

tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile (PubChem CID 167650022) has the molecular formula C109H177N13O33 and a molecular weight of 2197.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile
• PubChem CID: 167650022
• Molecular Formula: C109H177N13O33
• Molecular Weight: 2197.67 g/mol
• Exact Mass: 2196.26
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile
• SMILES: C=CC#N.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCOCCOC=O)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=C(O)CCOCCOCCOCCOCCC(=O)O.OCCOCCOCCO.[C-]#[N+]CCOCCOCCOCCOCCC#N
• InChI: InChI=1S/C44H69N5O12.C32H49N5O5.C12H20N2O4.C12H22O8.C6H14O4.C3H3N/c1-31(48(5)43(55)61-44(2,3)4)40(52)47-39(33-13-7-6-8-14-33)42(54)49-29-34(28-37(49)41(53)46-36-17-11-15-32-12-9-10-16-35(32)36)45-38(51)18-19-56-20-21-57-22-23-58-24-25-59-26-27-60-30-50;1-20(36(5)31(41)42-32(2,3)4)28(38)35-27(22-13-7-6-8-14-22)30(40)37-19-23(33)18-26(37)29(39)34-25-17-11-15-21-12-9-10-16-24(21)25;1-14-4-6-16-8-10-18-12-11-17-9-7-15-5-2-3-13;13-11(14)1-3-17-5-7-19-9-10-20-8-6-18-4-2-12(15)16;7-1-3-9-5-6-10-4-2-8;1-2-3-4/h9-10,12,16,30-31,33-34,36-37,39H,6-8,11,13-15,17-29H2,1-5H3,(H,45,51)(H,46,53)(H,47,52);9-10,12,16,20,22-23,25-27H,6-8,11,13-15,17-19,33H2,1-5H3,(H,34,39)(H,35,38);2,4-12H2;1-10H2,(H,13,14)(H,15,16);7-8H,1-6H2;2H,1H2/t31-,34-,36+,37-,39-;20-,23-,25+,26-,27-;;;;/m00..../s1
• InChIKey: QLBBXDTUQIVCAH-YIYPULISSA-N
• XLogP: 7.23
• TPSA: 593.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 66
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2197.67
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile (CID 167650022) is tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile is C=CC#N.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCOCCOCCOCCOCCOC=O)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1)N(C)C(=O)OC(C)(C)C.O=C(O)CCOCCOCCOCCOCCC(=O)O.OCCOCCOCCO.[C-]#[N+]CCOCCOCCOCCOCCC#N.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile?

The InChIKey is QLBBXDTUQIVCAH-YIYPULISSA-N. The full InChI is InChI=1S/C44H69N5O12.C32H49N5O5.C12H20N2O4.C12H22O8.C6H14O4.C3H3N/c1-31(48(5)43(55)61-44(2,3)4)40(52)47-39(33-13-7-6-8-14-33)42(54)49-29-34(28-37(49)41(53)46-36-17-11-15-32-12-9-10-16-35(32)36)45-38(51)18-19-56-20-21-57-22-23-58-24-25-59-26-27-60-30-50;1-20(36(5)31(41)42-32(2,3)4)28(38)35-27(22-13-7-6-8-14-22)30(40)37-19-23(33)18-26(37)29(39)34-25-17-11-15-21-12-9-10-16-24(21)25;1-14-4-6-16-8-10-18-12-11-17-9-7-15-5-2-3-13;13-11(14)1-3-17-5-7-19-9-10-20-8-6-18-4-2-12(15)16;7-1-3-9-5-6-10-4-2-8;1-2-3-4/h9-10,12,16,30-31,33-34,36-37,39H,6-8,11,13-15,17-29H2,1-5H3,(H,45,51)(H,46,53)(H,47,52);9-10,12,16,20,22-23,25-27H,6-8,11,13-15,17-19,33H2,1-5H3,(H,34,39)(H,35,38);2,4-12H2;1-10H2,(H,13,14)(H,15,16);7-8H,1-6H2;2H,1H2/t31-,34-,36+,37-,39-;20-,23-,25+,26-,27-;;;;/m00..../s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile?

tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile has a molecular weight of 2197.67 g/mol, XLogP of 7.23, 66 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-2-[(2S,4S)-4-amino-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;3-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]propanoic acid;2-[2-[2-[2-[3-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl formate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;3-[2-[2-[2-(2-isocyanoethoxy)ethoxy]ethoxy]ethoxy]propanenitrile;prop-2-enenitrile is sourced from PubChem (CID 167650022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).