benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride

C128H167ClFN11O24 — CID 161285935

About benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride

benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride (PubChem CID 161285935) has the molecular formula C128H167ClFN11O24 and a molecular weight of 2298.25 g/mol. Its IUPAC name is benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride.

Molecular Properties

• Compound Name: benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride
• PubChem CID: 161285935
• Molecular Formula: C128H167ClFN11O24
• Molecular Weight: 2298.25 g/mol
• Exact Mass: 2296.19
• IUPAC Name: benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride
• SMILES: C.COC(=O)[C@@H](N)C1CC1.COC(=O)[C@@H](NC[C@@H](C)Oc1ccccc1CCCNC(=O)OCc1ccccc1)C1CC1.C[C@H](CN[C@H](C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1.C[C@H](CN[C@H](C(=O)O)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1.C[C@H](CN[C@H](C(=O)O)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C45H53FN4O7.C26H34N2O5.2C25H32N2O5.C6H11NO2.CH4.ClH/c1-31(57-40-19-11-10-17-36(40)18-12-26-47-45(54)56-30-35-15-8-5-9-16-35)28-48-41(37-22-23-37)43(52)50(3)32(2)42(51)49-39(27-33-20-24-38(46)25-21-33)44(53)55-29-34-13-6-4-7-14-34;1-19(17-28-24(22-14-15-22)25(29)31-2)33-23-13-7-6-11-21(23)12-8-16-27-26(30)32-18-20-9-4-3-5-10-20;2*1-18(16-27-23(24(28)29)21-13-14-21)32-22-12-6-5-10-20(22)11-7-15-26-25(30)31-17-19-8-3-2-4-9-19;1-9-6(8)5(7)4-2-3-4;;/h4-11,13-17,19-21,24-25,31-32,37,39,41,48H,12,18,22-23,26-30H2,1-3H3,(H,47,54)(H,49,51);3-7,9-11,13,19,22,24,28H,8,12,14-18H2,1-2H3,(H,27,30);2*2-6,8-10,12,18,21,23,27H,7,11,13-17H2,1H3,(H,26,30)(H,28,29);4-5H,2-3,7H2,1H3;1H4;1H/t31-,32-,39-,41+;19-,24+;2*18-,23+;5-;;/m11110../s1
• InChIKey: QICDJLKCWPAOGR-SCWHKIRVSA-N
• XLogP: 18.48
• TPSA: 467.29 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 62
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2298.25
LogP ≤ 5	18.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride?

The IUPAC name of benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride (CID 161285935) is benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride.

What is the SMILES notation for benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride?

The canonical SMILES for benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride is C.COC(=O)[C@@H](N)C1CC1.COC(=O)[C@@H](NC[C@@H](C)Oc1ccccc1CCCNC(=O)OCc1ccccc1)C1CC1.C[C@H](CN[C@H](C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)OCc1ccccc1)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1.C[C@H](CN[C@H](C(=O)O)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1.C[C@H](CN[C@H](C(=O)O)C1CC1)Oc1ccccc1CCCNC(=O)OCc1ccccc1.Cl.

What is the InChIKey of benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride?

The InChIKey is QICDJLKCWPAOGR-SCWHKIRVSA-N. The full InChI is InChI=1S/C45H53FN4O7.C26H34N2O5.2C25H32N2O5.C6H11NO2.CH4.ClH/c1-31(57-40-19-11-10-17-36(40)18-12-26-47-45(54)56-30-35-15-8-5-9-16-35)28-48-41(37-22-23-37)43(52)50(3)32(2)42(51)49-39(27-33-20-24-38(46)25-21-33)44(53)55-29-34-13-6-4-7-14-34;1-19(17-28-24(22-14-15-22)25(29)31-2)33-23-13-7-6-11-21(23)12-8-16-27-26(30)32-18-20-9-4-3-5-10-20;2*1-18(16-27-23(24(28)29)21-13-14-21)32-22-12-6-5-10-20(22)11-7-15-26-25(30)31-17-19-8-3-2-4-9-19;1-9-6(8)5(7)4-2-3-4;;/h4-11,13-17,19-21,24-25,31-32,37,39,41,48H,12,18,22-23,26-30H2,1-3H3,(H,47,54)(H,49,51);3-7,9-11,13,19,22,24,28H,8,12,14-18H2,1-2H3,(H,27,30);2*2-6,8-10,12,18,21,23,27H,7,11,13-17H2,1H3,(H,26,30)(H,28,29);4-5H,2-3,7H2,1H3;1H4;1H/t31-,32-,39-,41+;19-,24+;2*18-,23+;5-;;/m11110../s1.

What are the key properties of benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride?

benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride has a molecular weight of 2298.25 g/mol, XLogP of 18.48, 62 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[[(2R)-2-[[(2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetyl]-methylamino]propanoyl]amino]-3-(4-fluorophenyl)propanoate;bis((2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetic acid);methane;methyl (2S)-2-amino-2-cyclopropylacetate;methyl (2S)-2-cyclopropyl-2-[[(2R)-2-[2-[3-(phenylmethoxycarbonylamino)propyl]phenoxy]propyl]amino]acetate;hydrochloride is sourced from PubChem (CID 161285935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).