tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine

C122H179N17O26 — CID 157081300

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine (PubChem CID 157081300) has the molecular formula C122H179N17O26 and a molecular weight of 2299.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine
• PubChem CID: 157081300
• Molecular Formula: C122H179N17O26
• Molecular Weight: 2299.87 g/mol
• Exact Mass: 2298.32
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine
• SMILES: C[C@@H](C(=O)C[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NCCc4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)C[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)C[C@H]1C(=O)O)C(C)(C)C)N(C)C(=O)OC(C)(C)C.NCCc1ccccc1
• InChI: InChI=1S/C65H93N9O12.C49H75N7O14.C8H11N/c1-40(71(15)60(83)85-64(9,10)11)51(75)37-48(62(3,4)5)58(81)73-38-46(35-49(73)56(79)66-33-31-42-23-19-17-20-24-42)68-54(77)44-27-29-45(30-28-44)55(78)69-47-36-50(57(80)67-34-32-43-25-21-18-22-26-43)74(39-47)59(82)52(63(6,7)8)70-53(76)41(2)72(16)61(84)86-65(12,13)14;1-26(53(15)44(67)69-48(9,10)11)35(57)23-32(46(3,4)5)40(61)55-24-30(21-33(55)42(63)64)50-38(59)28-17-19-29(20-18-28)39(60)51-31-22-34(43(65)66)56(25-31)41(62)36(47(6,7)8)52-37(58)27(2)54(16)45(68)70-49(12,13)14;9-7-6-8-4-2-1-3-5-8/h17-30,40-41,46-50,52H,31-39H2,1-16H3,(H,66,79)(H,67,80)(H,68,77)(H,69,78)(H,70,76);17-20,26-27,30-34,36H,21-25H2,1-16H3,(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H,65,66);1-5H,6-7,9H2/t40-,41-,46-,47-,48+,49-,50-,52+;26-,27-,30-,31-,32+,33-,34-,36+;/m00./s1
• InChIKey: ADOQTFIMOQZASJ-QXVZOUIYSA-N
• XLogP: 11.57
• TPSA: 566.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 38
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2299.87
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine (CID 157081300) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine is C[C@@H](C(=O)C[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)NCCc4ccccc4)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)C[C@H]1C(=O)NCCc1ccccc1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.C[C@@H](C(=O)C[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C3)cc2)C[C@H]1C(=O)O)C(C)(C)C)N(C)C(=O)OC(C)(C)C.NCCc1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine?

The InChIKey is ADOQTFIMOQZASJ-QXVZOUIYSA-N. The full InChI is InChI=1S/C65H93N9O12.C49H75N7O14.C8H11N/c1-40(71(15)60(83)85-64(9,10)11)51(75)37-48(62(3,4)5)58(81)73-38-46(35-49(73)56(79)66-33-31-42-23-19-17-20-24-42)68-54(77)44-27-29-45(30-28-44)55(78)69-47-36-50(57(80)67-34-32-43-25-21-18-22-26-43)74(39-47)59(82)52(63(6,7)8)70-53(76)41(2)72(16)61(84)86-65(12,13)14;1-26(53(15)44(67)69-48(9,10)11)35(57)23-32(46(3,4)5)40(61)55-24-30(21-33(55)42(63)64)50-38(59)28-17-19-29(20-18-28)39(60)51-31-22-34(43(65)66)56(25-31)41(62)36(47(6,7)8)52-37(58)27(2)54(16)45(68)70-49(12,13)14;9-7-6-8-4-2-1-3-5-8/h17-30,40-41,46-50,52H,31-39H2,1-16H3,(H,66,79)(H,67,80)(H,68,77)(H,69,78)(H,70,76);17-20,26-27,30-34,36H,21-25H2,1-16H3,(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H,65,66);1-5H,6-7,9H2/t40-,41-,46-,47-,48+,49-,50-,52+;26-,27-,30-,31-,32+,33-,34-,36+;/m00./s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine?

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine has a molecular weight of 2299.87 g/mol, XLogP of 11.57, 38 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S,4S)-4-[[4-[[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-5-(2-phenylethylcarbamoyl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-2-(2-phenylethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;(2S,4S)-1-[(2S,5S)-2-tert-butyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxohexanoyl]-4-[[4-[[(3S,5S)-5-carboxy-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidine-2-carboxylic acid;2-phenylethanamine is sourced from PubChem (CID 157081300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).