(7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid

C95H136N14O31S6 — CID 158691237

About (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid

(7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid (PubChem CID 158691237) has the molecular formula C95H136N14O31S6 and a molecular weight of 2162.60 g/mol. Its IUPAC name is (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid.

Molecular Properties

• Compound Name: (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid
• PubChem CID: 158691237
• Molecular Formula: C95H136N14O31S6
• Molecular Weight: 2162.60 g/mol
• Exact Mass: 2160.78
• IUPAC Name: (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid
• SMILES: CC(=O)N[C@H](CC(N)=O)C(=O)CC(C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.CC(=O)N[C@H](CC(N)=O)C(=O)CC(C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1.CC(=O)N[C@H](CC(N)=O)C(=O)CC(C)CCC(=O)CC(=O)SC(C)(C)C.CC(=O)N[C@H](CC(N)=O)C(=O)CC(C)CCC(=O)O.CC(C)(C)SC(=O)CC(=O)O
• InChI: InChI=1S/2C29H37N5O9S2.C18H30N2O5S.C12H20N2O5.C7H12O3S/c2*1-15(9-22(38)19(12-24(30)40)31-16(2)35)3-4-18(37)11-25(41)34-29(7-8-29)23(39)10-17(36)5-6-26-32-20(13-44-26)27-33-21(14-45-27)28(42)43;1-11(6-7-13(22)9-17(25)26-18(3,4)5)8-15(23)14(10-16(19)24)20-12(2)21;1-7(3-4-12(18)19)5-10(16)9(6-11(13)17)14-8(2)15;1-7(2,3)11-6(10)4-5(8)9/h14-15,19-20H,3-13H2,1-2H3,(H2,30,40)(H,31,35)(H,34,41)(H,42,43);13,15,19,21H,3-12,14H2,1-2H3,(H2,30,40)(H,31,35)(H,34,41)(H,42,43);11,14H,6-10H2,1-5H3,(H2,19,24)(H,20,21);7,9H,3-6H2,1-2H3,(H2,13,17)(H,14,15)(H,18,19);4H2,1-3H3,(H,8,9)/t15?,19-,20+;15?,19-,21+;11?,14-;7?,9-;/m1111./s1
• InChIKey: IGJJXDVAFSVJNQ-KTXPXNBNSA-N
• XLogP: 5.72
• TPSA: 768.57 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 37
• Rotatable Bonds: 62
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid?

The IUPAC name of (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid (CID 158691237) is (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid.

What is the SMILES notation for (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid?

The canonical SMILES for (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid is CC(=O)N[C@H](CC(N)=O)C(=O)CC(C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.CC(=O)N[C@H](CC(N)=O)C(=O)CC(C)CCC(=O)CC(=O)NC1(C(=O)CC(=O)CCc2nc(C3=N[C@H](C(=O)O)CS3)cs2)CC1.CC(=O)N[C@H](CC(N)=O)C(=O)CC(C)CCC(=O)CC(=O)SC(C)(C)C.CC(=O)N[C@H](CC(N)=O)C(=O)CC(C)CCC(=O)O.CC(C)(C)SC(=O)CC(=O)O.

What is the InChIKey of (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid?

The InChIKey is IGJJXDVAFSVJNQ-KTXPXNBNSA-N. The full InChI is InChI=1S/2C29H37N5O9S2.C18H30N2O5S.C12H20N2O5.C7H12O3S/c2*1-15(9-22(38)19(12-24(30)40)31-16(2)35)3-4-18(37)11-25(41)34-29(7-8-29)23(39)10-17(36)5-6-26-32-20(13-44-26)27-33-21(14-45-27)28(42)43;1-11(6-7-13(22)9-17(25)26-18(3,4)5)8-15(23)14(10-16(19)24)20-12(2)21;1-7(3-4-12(18)19)5-10(16)9(6-11(13)17)14-8(2)15;1-7(2,3)11-6(10)4-5(8)9/h14-15,19-20H,3-13H2,1-2H3,(H2,30,40)(H,31,35)(H,34,41)(H,42,43);13,15,19,21H,3-12,14H2,1-2H3,(H2,30,40)(H,31,35)(H,34,41)(H,42,43);11,14H,6-10H2,1-5H3,(H2,19,24)(H,20,21);7,9H,3-6H2,1-2H3,(H2,13,17)(H,14,15)(H,18,19);4H2,1-3H3,(H,8,9)/t15?,19-,20+;15?,19-,21+;11?,14-;7?,9-;/m1111./s1.

What are the key properties of (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid?

(7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid has a molecular weight of 2162.60 g/mol, XLogP of 5.72, 62 rotatable bonds, 14 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-acetamido-9-amino-4-methyl-6,9-dioxononanoic acid;2-[(4S)-2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;(4R)-2-[2-[5-[1-[[(9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;S-tert-butyl (9R)-9-acetamido-11-amino-6-methyl-3,8,11-trioxoundecanethioate;3-tert-butylsulfanyl-3-oxopropanoic acid is sourced from PubChem (CID 158691237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).