(E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C135H173N15O22 — CID 161168511

About (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 161168511) has the molecular formula C135H173N15O22 and a molecular weight of 2357.95 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 161168511
• Molecular Formula: C135H173N15O22
• Molecular Weight: 2357.95 g/mol
• Exact Mass: 2356.29
• IUPAC Name: (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(NC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1.CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c1
• InChI: InChI=1S/C68H87N7O11.C67H86N8O11/c1-42(2)53(39-52(76)32-33-58(78)75-40-50-22-14-13-20-48(50)30-31-49-21-15-16-25-55(49)75)62(80)72-54(24-18-34-71-66(69)85)57(77)37-45-26-28-46(29-27-45)41-86-59(79)38-47-19-17-23-51(36-47)68(9,10)60(70-11)63(81)73-61(67(6,7)8)64(82)74(12)56(43(3)4)35-44(5)65(83)84;1-41(2)52(38-51(76)33-34-57(78)75-39-48-20-14-13-18-46(48)27-28-47-19-15-16-22-54(47)75)60(79)72-53(21-17-35-70-64(68)84)56(77)37-44-23-25-45(26-24-44)40-86-65(85)71-50-31-29-49(30-32-50)67(9,10)58(69-11)61(80)73-59(66(6,7)8)62(81)74(12)55(42(3)4)36-43(5)63(82)83/h13-17,19-23,25-29,35-36,42-43,53-54,56,60-61,70H,18,24,32-34,37-41H2,1-12H3,(H,72,80)(H,73,81)(H,83,84)(H3,69,71,85);13-16,18-20,22-26,29-32,36,41-42,52-53,55,58-59,69H,17,21,33-35,37-40H2,1-12H3,(H,71,85)(H,72,79)(H,73,80)(H,82,83)(H3,68,70,84)/b44-35+;43-36+/t53-,54-,56+,60?,61+;52-,53-,55+,58?,59+/m00/s1
• InChIKey: UQWHWMHQOBFLJV-JQBTYRSFSA-N
• XLogP: 16.23
• TPSA: 539.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 57
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2357.95
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 161168511) is (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(NC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)cc1.CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(CC(=O)OCc2ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc2)c1.

What is the InChIKey of (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is UQWHWMHQOBFLJV-JQBTYRSFSA-N. The full InChI is InChI=1S/C68H87N7O11.C67H86N8O11/c1-42(2)53(39-52(76)32-33-58(78)75-40-50-22-14-13-20-48(50)30-31-49-21-15-16-25-55(49)75)62(80)72-54(24-18-34-71-66(69)85)57(77)37-45-26-28-46(29-27-45)41-86-59(79)38-47-19-17-23-51(36-47)68(9,10)60(70-11)63(81)73-61(67(6,7)8)64(82)74(12)56(43(3)4)35-44(5)65(83)84;1-41(2)52(38-51(76)33-34-57(78)75-39-48-20-14-13-18-46(48)27-28-47-19-15-16-22-54(47)75)60(79)72-53(21-17-35-70-64(68)84)56(77)37-44-23-25-45(26-24-44)40-86-65(85)71-50-31-29-49(30-32-50)67(9,10)58(69-11)61(80)73-59(66(6,7)8)62(81)74(12)55(42(3)4)36-43(5)63(82)83/h13-17,19-23,25-29,35-36,42-43,53-54,56,60-61,70H,18,24,32-34,37-41H2,1-12H3,(H,72,80)(H,73,81)(H,83,84)(H3,69,71,85);13-16,18-20,22-26,29-32,36,41-42,52-53,55,58-59,69H,17,21,33-35,37-40H2,1-12H3,(H,71,85)(H,72,79)(H,73,80)(H,82,83)(H3,68,70,84)/b44-35+;43-36+/t53-,54-,56+,60?,61+;52-,53-,55+,58?,59+/m00/s1.

What are the key properties of (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 2357.95 g/mol, XLogP of 16.23, 57 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2S)-2-[[3-[4-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxycarbonylamino]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-[3-[2-[[4-[(3S)-3-[[(2S)-7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxo-2-propan-2-ylheptanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methoxy]-2-oxoethyl]phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 161168511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).