(E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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

C61H82ClN9O18S — CID 157137802

About (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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 157137802) has the molecular formula C61H82ClN9O18S and a molecular weight of 1296.89 g/mol. Its IUPAC name is (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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: 157137802
• Molecular Formula: C61H82ClN9O18S
• Molecular Weight: 1296.89 g/mol
• Exact Mass: 1295.52
• IUPAC Name: (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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](CC1=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N2
• InChI: InChI=1S/C61H82ClN9O18S/c1-7-30(3)52-47(77)21-35-20-42-41-19-34(18-39(74)25-64-54(82)32(5)17-38(73)12-10-9-11-37(72)15-16-63-57(85)51(62)33(6)61(88)89)13-14-43(41)68-59(42)90-29-44(67-48(78)26-66-58(86)53(31(4)8-2)69-49(79)27-65-55(35)83)46(76)22-36(23-50(80)81)60(87)71-28-40(75)24-45(71)56(84)70-52/h13-14,19,30-32,35-36,40,44-45,52-53,68,75H,7-12,15-18,20-29H2,1-6H3,(H,63,85)(H,64,82)(H,65,83)(H,66,86)(H,67,78)(H,69,79)(H,70,84)(H,80,81)(H,88,89)/b51-33+/t30?,31-,32?,35+,36-,40+,44-,45-,52-,53-/m0/s1
• InChIKey: ZREWCSMENUUQTI-DRVZBISSSA-N
• XLogP: 1.25
• TPSA: 419.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.89
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	11
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,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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 157137802) is (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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](CC1=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,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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 ZREWCSMENUUQTI-DRVZBISSSA-N. The full InChI is InChI=1S/C61H82ClN9O18S/c1-7-30(3)52-47(77)21-35-20-42-41-19-34(18-39(74)25-64-54(82)32(5)17-38(73)12-10-9-11-37(72)15-16-63-57(85)51(62)33(6)61(88)89)13-14-43(41)68-59(42)90-29-44(67-48(78)26-66-58(86)53(31(4)8-2)69-49(79)27-65-55(35)83)46(76)22-36(23-50(80)81)60(87)71-28-40(75)24-45(71)56(84)70-52/h13-14,19,30-32,35-36,40,44-45,52-53,68,75H,7-12,15-18,20-29H2,1-6H3,(H,63,85)(H,64,82)(H,65,83)(H,66,86)(H,67,78)(H,69,79)(H,70,84)(H,80,81)(H,88,89)/b51-33+/t30?,31-,32?,35+,36-,40+,44-,45-,52-,53-/m0/s1.

What are the key properties of (E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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 1296.89 g/mol, XLogP of 1.25, 23 rotatable bonds, 11 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,16R,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-6,12,25,29,32,35,38-heptazapentacyclo[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 157137802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).