2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane

C77H118ClN11O18S5 — CID 157406190

About 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane

2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane (PubChem CID 157406190) has the molecular formula C77H118ClN11O18S5 and a molecular weight of 1681.64 g/mol. Its IUPAC name is 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane.

Molecular Properties

• Compound Name: 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane
• PubChem CID: 157406190
• Molecular Formula: C77H118ClN11O18S5
• Molecular Weight: 1681.64 g/mol
• Exact Mass: 1679.69
• IUPAC Name: 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane
• SMILES: C.CCCCC(=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.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)SC(C)(C)C.N.O=C(CC(=O)C1(Cl)CC1)NCC1=N[C@H](c2nc(C(=O)O)cs2)CS1
• InChI: InChI=1S/C32H43N5O9S2.C30H54N2O5S.C14H14ClN3O4S2.CH4.H3N/c1-3-4-5-27(43)34-21(15-26(33)42)24(40)12-18(2)6-7-20(39)14-28(44)37-32(10-11-32)25(41)13-19(38)8-9-29-35-22(16-47-29)30-36-23(17-48-30)31(45)46;1-6-7-8-9-10-11-12-13-14-15-16-17-28(36)32-25(22-27(31)35)26(34)20-23(2)18-19-24(33)21-29(37)38-30(3,4)5;15-14(1-2-14)9(19)3-10(20)16-4-11-17-7(5-23-11)12-18-8(6-24-12)13(21)22;;/h17-18,21-22H,3-16H2,1-2H3,(H2,33,42)(H,34,43)(H,37,44)(H,45,46);23,25H,6-22H2,1-5H3,(H2,31,35)(H,32,36);6-7H,1-5H2,(H,16,20)(H,21,22);1H4;1H3/t18-,21+,22-;23-,25+;7-;;/m000../s1
• InChIKey: ZACMWBJNACFDPA-RQUKLHGISA-N
• XLogP: 11.98
• TPSA: 499.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1681.64
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane?

The IUPAC name of 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane (CID 157406190) is 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane.

What is the SMILES notation for 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane?

The canonical SMILES for 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane is C.CCCCC(=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.CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)C[C@@H](C)CCC(=O)CC(=O)SC(C)(C)C.N.O=C(CC(=O)C1(Cl)CC1)NCC1=N[C@H](c2nc(C(=O)O)cs2)CS1.

What is the InChIKey of 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane?

The InChIKey is ZACMWBJNACFDPA-RQUKLHGISA-N. The full InChI is InChI=1S/C32H43N5O9S2.C30H54N2O5S.C14H14ClN3O4S2.CH4.H3N/c1-3-4-5-27(43)34-21(15-26(33)42)24(40)12-18(2)6-7-20(39)14-28(44)37-32(10-11-32)25(41)13-19(38)8-9-29-35-22(16-47-29)30-36-23(17-48-30)31(45)46;1-6-7-8-9-10-11-12-13-14-15-16-17-28(36)32-25(22-27(31)35)26(34)20-23(2)18-19-24(33)21-29(37)38-30(3,4)5;15-14(1-2-14)9(19)3-10(20)16-4-11-17-7(5-23-11)12-18-8(6-24-12)13(21)22;;/h17-18,21-22H,3-16H2,1-2H3,(H2,33,42)(H,34,43)(H,37,44)(H,45,46);23,25H,6-22H2,1-5H3,(H2,31,35)(H,32,36);6-7H,1-5H2,(H,16,20)(H,21,22);1H4;1H3/t18-,21+,22-;23-,25+;7-;;/m000../s1.

What are the key properties of 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane?

2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane has a molecular weight of 1681.64 g/mol, XLogP of 11.98, 53 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-2-[5-[1-[[(6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(pentanoylamino)undecanoyl]amino]cyclopropyl]-3,5-dioxopentyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;azane;S-tert-butyl (6S,9R)-11-amino-6-methyl-3,8,11-trioxo-9-(tetradecanoylamino)undecanethioate;2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane is sourced from PubChem (CID 157406190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).