(3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid

C132H185N18O40S2+ — CID 159998695

About (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid

(3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid (PubChem CID 159998695) has the molecular formula C132H185N18O40S2+ and a molecular weight of 2728.15 g/mol. Its IUPAC name is (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid.

Molecular Properties

• Compound Name: (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid
• PubChem CID: 159998695
• Molecular Formula: C132H185N18O40S2+
• Molecular Weight: 2728.15 g/mol
• Exact Mass: 2726.24
• IUPAC Name: (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid
• SMILES: CCCC(=O)[C@@H](CC(=O)O)CC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)COCCCC(=O)[C@@H](CC(=O)O)CC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)=O)[C@H](C)O)[C@H](C)O.CCCNC(=O)[C@@H](CC(=O)O)CC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)COCCNC(=O)[C@@H](CSC1CC(=O)N(CCCC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](C)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)CC(=O)COCC)[C@H](C)O.COCC(=O)C[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)C[C@H](CC(=O)O)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C71H96N8O17S2.C42H60N6O15.C19H28N4O8/c1-10-27-73-66(88)47(35-65(86)87)34-60(84)57(36-49-40-72-44-75-49)76-68(90)54(46(4)80)37-52(83)42-96-31-28-74-67(89)48(33-51(82)41-95-11-2)43-97-61-39-64(85)79(69(61)91)30-18-20-50(81)19-14-13-17-29-78-59-26-24-53(98(92,93)94)38-56(59)71(7,8)63(78)22-16-12-15-21-62-70(5,6)55-32-45(3)23-25-58(55)77(62)9;1-5-7-35(53)26(13-39(57)58)11-37(55)34(16-29-19-44-22-46-29)48-42(62)32(25(4)51)17-30(52)20-63-9-6-8-36(54)27(14-40(59)60)12-38(56)33(15-28-18-43-21-45-28)47-41(61)31(24(3)50)10-23(2)49;1-10(24)14(6-13(25)8-31-2)19(30)23-15(5-12-7-21-9-22-12)16(26)3-11(18(20)29)4-17(27)28/h12,15-16,21-26,32,38,40,44,46-48,54,57,61,80H,10-11,13-14,17-20,27-31,33-37,39,41-43H2,1-9H3,(H5-,72,73,74,75,76,86,87,88,89,90,92,93,94);18-19,21-22,24-27,31-34,50-51H,5-17,20H2,1-4H3,(H,43,45)(H,44,46)(H,47,61)(H,48,62)(H,57,58)(H,59,60);7,9-11,14-15,24H,3-6,8H2,1-2H3,(H2,20,29)(H,21,22)(H,23,30)(H,27,28)/p+1/t46-,47+,48+,54+,57+,61?;24-,25-,26+,27+,31+,32+,33+,34+;10-,11+,14+,15+/m000/s1
• InChIKey: OHWPQWRZRZIRFZ-QTFYFEQESA-O
• XLogP: 5.77
• TPSA: 902.29 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 41
• Rotatable Bonds: 92
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2728.15
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid?

The IUPAC name of (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid (CID 159998695) is (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid.

What is the SMILES notation for (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid?

The canonical SMILES for (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid is CCCC(=O)[C@@H](CC(=O)O)CC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)COCCCC(=O)[C@@H](CC(=O)O)CC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)=O)[C@H](C)O)[C@H](C)O.CCCNC(=O)[C@@H](CC(=O)O)CC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)COCCNC(=O)[C@@H](CSC1CC(=O)N(CCCC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](C)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)CC(=O)COCC)[C@H](C)O.COCC(=O)C[C@@H](C(=O)N[C@H](Cc1cnc[nH]1)C(=O)C[C@H](CC(=O)O)C(N)=O)[C@H](C)O.

What is the InChIKey of (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid?

The InChIKey is OHWPQWRZRZIRFZ-QTFYFEQESA-O. The full InChI is InChI=1S/C71H96N8O17S2.C42H60N6O15.C19H28N4O8/c1-10-27-73-66(88)47(35-65(86)87)34-60(84)57(36-49-40-72-44-75-49)76-68(90)54(46(4)80)37-52(83)42-96-31-28-74-67(89)48(33-51(82)41-95-11-2)43-97-61-39-64(85)79(69(61)91)30-18-20-50(81)19-14-13-17-29-78-59-26-24-53(98(92,93)94)38-56(59)71(7,8)63(78)22-16-12-15-21-62-70(5,6)55-32-45(3)23-25-58(55)77(62)9;1-5-7-35(53)26(13-39(57)58)11-37(55)34(16-29-19-44-22-46-29)48-42(62)32(25(4)51)17-30(52)20-63-9-6-8-36(54)27(14-40(59)60)12-38(56)33(15-28-18-43-21-45-28)47-41(61)31(24(3)50)10-23(2)49;1-10(24)14(6-13(25)8-31-2)19(30)23-15(5-12-7-21-9-22-12)16(26)3-11(18(20)29)4-17(27)28/h12,15-16,21-26,32,38,40,44,46-48,54,57,61,80H,10-11,13-14,17-20,27-31,33-37,39,41-43H2,1-9H3,(H5-,72,73,74,75,76,86,87,88,89,90,92,93,94);18-19,21-22,24-27,31-34,50-51H,5-17,20H2,1-4H3,(H,43,45)(H,44,46)(H,47,61)(H,48,62)(H,57,58)(H,59,60);7,9-11,14-15,24H,3-6,8H2,1-2H3,(H2,20,29)(H,21,22)(H,23,30)(H,27,28)/p+1/t46-,47+,48+,54+,57+,61?;24-,25-,26+,27+,31+,32+,33+,34+;10-,11+,14+,15+/m000/s1.

What are the key properties of (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid?

(3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid has a molecular weight of 2728.15 g/mol, XLogP of 5.77, 92 rotatable bonds, 20 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-carbamoyl-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-5-methoxy-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-3-[4-[(4R,5S)-4-[[(2R,5R)-5-(carboxymethyl)-1-(1H-imidazol-5-yl)-3,6-dioxononan-2-yl]carbamoyl]-5-hydroxy-2-oxohexoxy]butanoyl]-6-[[(2R)-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxoheptanoic acid;(3R,6R)-6-[[(2R)-5-[2-[[(2S)-2-[[1-[9-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E)-5-(1,3,3,5-tetramethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-4-oxononyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-5-ethoxy-4-oxopentanoyl]amino]ethoxy]-2-[(1S)-1-hydroxyethyl]-4-oxopentanoyl]amino]-7-(1H-imidazol-5-yl)-5-oxo-3-(propylcarbamoyl)heptanoic acid is sourced from PubChem (CID 159998695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).