(E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid

C60H81ClN10O18S — CID 159476764

About (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid

(E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid (PubChem CID 159476764) has the molecular formula C60H81ClN10O18S and a molecular weight of 1297.88 g/mol. Its IUPAC name is (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid
• PubChem CID: 159476764
• Molecular Formula: C60H81ClN10O18S
• Molecular Weight: 1297.88 g/mol
• Exact Mass: 1296.51
• IUPAC Name: (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid
• SMILES: CCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)CC(=O)[C@@H]2CSc3[nH]c4ccc(CC(=O)CNC(=O)C(C)CC(=O)CCCCC(=O)CCNC(=O)/C(Cl)=C(/C)C(=O)O)cc4c3C[C@H](NC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2
• InChI: InChI=1S/C60H81ClN10O18S/c1-7-29(3)50-56(85)65-25-46(77)66-43-28-90-58-40(23-42(53(82)64-26-47(78)69-50)67-57(86)51(30(4)8-2)70-54(83)44-22-38(75)27-71(44)59(87)34(20-45(43)76)21-48(79)80)39-19-33(13-14-41(39)68-58)18-37(74)24-63-52(81)31(5)17-36(73)12-10-9-11-35(72)15-16-62-55(84)49(61)32(6)60(88)89/h13-14,19,29-31,34,38,42-44,50-51,68,75H,7-12,15-18,20-28H2,1-6H3,(H,62,84)(H,63,81)(H,64,82)(H,65,85)(H,66,77)(H,67,86)(H,69,78)(H,70,83)(H,79,80)(H,88,89)/b49-32+/t29-,30?,31?,34-,38+,42-,43-,44-,50-,51-/m0/s1
• InChIKey: DLKREMBCUFDLAQ-UVNDHAGJSA-N
• XLogP: 0.16
• TPSA: 432.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.88
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid (CID 159476764) is (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid is CCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)CC(=O)[C@@H]2CSc3[nH]c4ccc(CC(=O)CNC(=O)C(C)CC(=O)CCCCC(=O)CCNC(=O)/C(Cl)=C(/C)C(=O)O)cc4c3C[C@H](NC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2.

What is the InChIKey of (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid?

The InChIKey is DLKREMBCUFDLAQ-UVNDHAGJSA-N. The full InChI is InChI=1S/C60H81ClN10O18S/c1-7-29(3)50-56(85)65-25-46(77)66-43-28-90-58-40(23-42(53(82)64-26-47(78)69-50)67-57(86)51(30(4)8-2)70-54(83)44-22-38(75)27-71(44)59(87)34(20-45(43)76)21-48(79)80)39-19-33(13-14-41(39)68-58)18-37(74)24-63-52(81)31(5)17-36(73)12-10-9-11-35(72)15-16-62-55(84)49(61)32(6)60(88)89/h13-14,19,29-31,34,38,42-44,50-51,68,75H,7-12,15-18,20-28H2,1-6H3,(H,62,84)(H,63,81)(H,64,82)(H,65,85)(H,66,77)(H,67,86)(H,69,78)(H,70,83)(H,79,80)(H,88,89)/b49-32+/t29-,30?,31?,34-,38+,42-,43-,44-,50-,51-/m0/s1.

What are the key properties of (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid?

(E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 1297.88 g/mol, XLogP of 0.16, 23 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 159476764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).