dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate

C73H101K2N11O19S4 — CID 158500135

About dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate

dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate (PubChem CID 158500135) has the molecular formula C73H101K2N11O19S4 and a molecular weight of 1643.13 g/mol. Its IUPAC name is dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate
• PubChem CID: 158500135
• Molecular Formula: C73H101K2N11O19S4
• Molecular Weight: 1643.13 g/mol
• Exact Mass: 1641.54
• IUPAC Name: dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate
• SMILES: CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1CC1=N[C@H](c3nc(C(=O)O)cs3)CS1)C1(CC1)NC2=O.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C41H61N5O9S2.C31H38N6O7S2.CH2O3.2K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-36(52)43-30(24-35(42)51)33(49)21-27(2)15-16-29(48)23-37(53)46-41(19-20-41)34(50)22-28(47)17-18-38-44-31(25-56-38)39-45-32(26-57-39)40(54)55;1-3-4-5-24(40)33-18(12-23(32)39)22(38)10-16(2)6-7-21-27-17(31(8-9-31)36-28(27)42)11-26(41)37(21)13-25-34-19(14-45-25)29-35-20(15-46-29)30(43)44;2-1-4-3;;;/h26-27,30-31H,3-25H2,1-2H3,(H2,42,51)(H,43,52)(H,46,53)(H,54,55);11,15-16,18-19H,3-10,12-14H2,1-2H3,(H2,32,39)(H,33,40)(H,36,42)(H,43,44);1,3H;;;/q;;;2*+1;-1/p-1/t27-,30+,31-;16-,18+,19-;;;;/m00..../s1
• InChIKey: SPZOJTSUBUAFCX-RGDAQSQYSA-M
• XLogP: 1.64
• TPSA: 484.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 49
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.13
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate?

The IUPAC name of dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate (CID 158500135) is dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate.

What is the SMILES notation for dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate?

The canonical SMILES for dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate is CCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCc1c2c(cc(=O)n1CC1=N[C@H](c3nc(C(=O)O)cs3)CS1)C1(CC1)NC2=O.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate?

The InChIKey is SPZOJTSUBUAFCX-RGDAQSQYSA-M. The full InChI is InChI=1S/C41H61N5O9S2.C31H38N6O7S2.CH2O3.2K.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-36(52)43-30(24-35(42)51)33(49)21-27(2)15-16-29(48)23-37(53)46-41(19-20-41)34(50)22-28(47)17-18-38-44-31(25-56-38)39-45-32(26-57-39)40(54)55;1-3-4-5-24(40)33-18(12-23(32)39)22(38)10-16(2)6-7-21-27-17(31(8-9-31)36-28(27)42)11-26(41)37(21)13-25-34-19(14-45-25)29-35-20(15-46-29)30(43)44;2-1-4-3;;;/h26-27,30-31H,3-25H2,1-2H3,(H2,42,51)(H,43,52)(H,46,53)(H,54,55);11,15-16,18-19H,3-10,12-14H2,1-2H3,(H2,32,39)(H,33,40)(H,36,42)(H,43,44);1,3H;;;/q;;;2*+1;-1/p-1/t27-,30+,31-;16-,18+,19-;;;;/m00..../s1.

What are the key properties of dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate?

dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate has a molecular weight of 1643.13 g/mol, XLogP of 1.64, 49 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-[(4S)-2-[[4-[(3S,6R)-8-amino-3-methyl-5,8-dioxo-6-(pentanoylamino)octyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-5-yl]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;hydride;oxido formate is sourced from PubChem (CID 158500135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).