(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate)

C140H178ClF2N13O44 — CID 160788335

About (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate)

(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate) (PubChem CID 160788335) has the molecular formula C140H178ClF2N13O44 and a molecular weight of 2820.46 g/mol. Its IUPAC name is (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate).

Molecular Properties

• Compound Name: (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate)
• PubChem CID: 160788335
• Molecular Formula: C140H178ClF2N13O44
• Molecular Weight: 2820.46 g/mol
• Exact Mass: 2818.17
• IUPAC Name: (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate)
• SMILES: CC(=O)C[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)CC[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CC(=O)C[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)CC[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.C[C@H](NC(=O)/C=C/c1ccc(F)cc1F)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)O)C(N)=O.C[C@H](NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)O)C(N)=O
• InChI: InChI=1S/C41H52F2N6O13.C39H50ClN7O15.2C30H38O8/c1-23(46-31(51)17-14-24-13-15-26(42)22-27(24)43)37(55)48-28(36(44)54)16-18-32(52)47-29(38(56)57)12-8-9-21-45-30(50)19-20-33(53)61-35(39(58)59)34(25-10-6-5-7-11-25)49-40(60)62-41(2,3)4;1-21(43-35(53)24-14-13-23(40)20-27(24)47(59)60)34(52)45-25(33(41)51)15-16-29(49)44-26(36(54)55)12-8-9-19-42-28(48)17-18-30(50)61-32(37(56)57)31(22-10-6-5-7-11-22)46-38(58)62-39(2,3)4;2*1-16-11-12-30(36)25(38-26(35)18-9-7-6-8-10-18)23-28(5,24(34)22(33)21(16)27(30,3)4)19(32)13-20-29(23,15-37-20)14-17(2)31/h5-7,10-11,13-15,17,22-23,28-29,34-35H,8-9,12,16,18-21H2,1-4H3,(H2,44,54)(H,45,50)(H,46,51)(H,47,52)(H,48,55)(H,49,60)(H,56,57)(H,58,59);5-7,10-11,13-14,20-21,25-26,31-32H,8-9,12,15-19H2,1-4H3,(H2,41,51)(H,42,48)(H,43,53)(H,44,49)(H,45,52)(H,46,58)(H,54,55)(H,56,57);2*6-10,19-20,22-23,25,32-33,36H,11-15H2,1-5H3/b17-14+;;;/t23-,28+,29-,34-,35+;21-,25+,26-,31-,32+;2*19-,20+,22+,23-,25-,28+,29+,30+/m0000/s1
• InChIKey: SBMUVZVGJSECFP-YFSLDBHJSA-N
• XLogP: 9.70
• TPSA: 901.30 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 40
• Rotatable Bonds: 56
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2820.46
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate)?

The IUPAC name of (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate) (CID 160788335) is (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate).

What is the SMILES notation for (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate)?

The canonical SMILES for (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate) is CC(=O)C[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)CC[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.CC(=O)C[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)CC[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.C[C@H](NC(=O)/C=C/c1ccc(F)cc1F)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)O)C(N)=O.C[C@H](NC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CCC(=O)O[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1)C(=O)O)C(N)=O.

What is the InChIKey of (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate)?

The InChIKey is SBMUVZVGJSECFP-YFSLDBHJSA-N. The full InChI is InChI=1S/C41H52F2N6O13.C39H50ClN7O15.2C30H38O8/c1-23(46-31(51)17-14-24-13-15-26(42)22-27(24)43)37(55)48-28(36(44)54)16-18-32(52)47-29(38(56)57)12-8-9-21-45-30(50)19-20-33(53)61-35(39(58)59)34(25-10-6-5-7-11-25)49-40(60)62-41(2,3)4;1-21(43-35(53)24-14-13-23(40)20-27(24)47(59)60)34(52)45-25(33(41)51)15-16-29(49)44-26(36(54)55)12-8-9-19-42-28(48)17-18-30(50)61-32(37(56)57)31(22-10-6-5-7-11-22)46-38(58)62-39(2,3)4;2*1-16-11-12-30(36)25(38-26(35)18-9-7-6-8-10-18)23-28(5,24(34)22(33)21(16)27(30,3)4)19(32)13-20-29(23,15-37-20)14-17(2)31/h5-7,10-11,13-15,17,22-23,28-29,34-35H,8-9,12,16,18-21H2,1-4H3,(H2,44,54)(H,45,50)(H,46,51)(H,47,52)(H,48,55)(H,49,60)(H,56,57)(H,58,59);5-7,10-11,13-14,20-21,25-26,31-32H,8-9,12,15-19H2,1-4H3,(H2,41,51)(H,42,48)(H,43,53)(H,44,49)(H,45,52)(H,46,58)(H,54,55)(H,56,57);2*6-10,19-20,22-23,25,32-33,36H,11-15H2,1-5H3/b17-14+;;;/t23-,28+,29-,34-,35+;21-,25+,26-,31-,32+;2*19-,20+,22+,23-,25-,28+,29+,30+/m0000/s1.

What are the key properties of (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate)?

(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate) has a molecular weight of 2820.46 g/mol, XLogP of 9.70, 56 rotatable bonds, 22 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[(4-chloro-2-nitrobenzoyl)amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;(2S)-2-[[(4R)-5-amino-4-[[(2S)-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[4-[(1R,2S)-1-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethoxy]-4-oxobutanoyl]amino]hexanoic acid;bis([(1S,2S,3R,4R,7R,9S,10S,12R)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-4-(2-oxopropyl)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate) is sourced from PubChem (CID 160788335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).