[(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate

C62H87N9O18S — CID 144647942

About [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate

[(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate (PubChem CID 144647942) has the molecular formula C62H87N9O18S and a molecular weight of 1278.49 g/mol. Its IUPAC name is [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate.

Molecular Properties

• Compound Name: [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate
• PubChem CID: 144647942
• Molecular Formula: C62H87N9O18S
• Molecular Weight: 1278.49 g/mol
• Exact Mass: 1277.59
• IUPAC Name: [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1C)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NS(=O)(=O)CCCCCCN3C(=O)C=CC3=O)C(C)C)cc1)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C62H87N9O18S/c1-36(2)53(68-90(82,83)29-15-13-12-14-28-71-50(72)25-26-51(71)73)56(76)66-44(19-17-27-64-58(63)78)55(75)65-43-23-21-41(22-24-43)35-86-60(80)69(8)40(6)57(77)88-49-33-52(74)70(9)45-31-42(32-46(84-10)38(45)4)30-37(3)18-16-20-48(85-11)62(81)34-47(87-59(79)67-62)39(5)54-61(49,7)89-54/h16,18,20-26,31-32,36,39-40,44,47-49,53-54,68,81H,12-15,17,19,27-30,33-35H2,1-11H3,(H,65,75)(H,66,76)(H,67,79)(H3,63,64,78)/b20-16+,37-18+/t39?,40-,44-,47?,48?,49?,53-,54?,61?,62?/m0/s1
• InChIKey: CJEYJUHOWLMMQK-FCRDEFFLSA-N
• XLogP: 4.28
• TPSA: 362.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.49
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate?

The IUPAC name of [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate (CID 144647942) is [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate.

What is the SMILES notation for [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate?

The canonical SMILES for [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate is COc1cc2cc(c1C)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NS(=O)(=O)CCCCCCN3C(=O)C=CC3=O)C(C)C)cc1)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate?

The InChIKey is CJEYJUHOWLMMQK-FCRDEFFLSA-N. The full InChI is InChI=1S/C62H87N9O18S/c1-36(2)53(68-90(82,83)29-15-13-12-14-28-71-50(72)25-26-51(71)73)56(76)66-44(19-17-27-64-58(63)78)55(75)65-43-23-21-41(22-24-43)35-86-60(80)69(8)40(6)57(77)88-49-33-52(74)70(9)45-31-42(32-46(84-10)38(45)4)30-37(3)18-16-20-48(85-11)62(81)34-47(87-59(79)67-62)39(5)54-61(49,7)89-54/h16,18,20-26,31-32,36,39-40,44,47-49,53-54,68,81H,12-15,17,19,27-30,33-35H2,1-11H3,(H,65,75)(H,66,76)(H,67,79)(H3,63,64,78)/b20-16+,37-18+/t39?,40-,44-,47?,48?,49?,53-,54?,61?,62?/m0/s1.

What are the key properties of [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate?

[(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate has a molecular weight of 1278.49 g/mol, XLogP of 4.28, 25 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(16E,18E)-21-hydroxy-12,20-dimethoxy-2,5,9,11,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexylsulfonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]propanoate is sourced from PubChem (CID 144647942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).