[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate

C57H79BrClN9O15 — CID 130267166

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate (PubChem CID 130267166) has the molecular formula C57H79BrClN9O15 and a molecular weight of 1245.66 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate
• PubChem CID: 130267166
• Molecular Formula: C57H79BrClN9O15
• Molecular Weight: 1245.66 g/mol
• Exact Mass: 1243.46
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate
• SMILES: C=C(CBr)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)cc1OC)C(C)C
• InChI: InChI=1S/C57H79BrClN9O15/c1-31(2)48(66-45(69)19-12-11-13-22-61-50(71)33(4)30-58)52(73)65-38(17-15-23-62-53(60)74)51(72)64-37-21-20-36(27-40(37)78-8)63-54(75)82-44-28-46(70)68(7)39-25-35(26-41(79-9)47(39)59)24-32(3)16-14-18-43(80-10)57(77)29-42(81-55(76)67-57)34(5)49-56(44,6)83-49/h14,16,18,20-21,25-27,31,34,38,42-44,48-49,77H,4,11-13,15,17,19,22-24,28-30H2,1-3,5-10H3,(H,61,71)(H,63,75)(H,64,72)(H,65,73)(H,66,69)(H,67,76)(H3,60,62,74)/b18-14+,32-16+/t34-,38+,42+,43-,44+,48+,49+,56+,57+/m1/s1
• InChIKey: JEQJQRDNOWXBGC-MOZDBQRDSA-N
• XLogP: 6.02
• TPSA: 328.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1245.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate (CID 130267166) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate is C=C(CBr)C(=O)NCCCCCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(NC(=O)O[C@H]2CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]3(O)C[C@H](OC(=O)N3)[C@@H](C)[C@@H]3O[C@@]23C)cc1OC)C(C)C.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate?

The InChIKey is JEQJQRDNOWXBGC-MOZDBQRDSA-N. The full InChI is InChI=1S/C57H79BrClN9O15/c1-31(2)48(66-45(69)19-12-11-13-22-61-50(71)33(4)30-58)52(73)65-38(17-15-23-62-53(60)74)51(72)64-37-21-20-36(27-40(37)78-8)63-54(75)82-44-28-46(70)68(7)39-25-35(26-41(79-9)47(39)59)24-32(3)16-14-18-43(80-10)57(77)29-42(81-55(76)67-57)34(5)49-56(44,6)83-49/h14,16,18,20-21,25-27,31,34,38,42-44,48-49,77H,4,11-13,15,17,19,22-24,28-30H2,1-3,5-10H3,(H,61,71)(H,63,75)(H,64,72)(H,65,73)(H,66,69)(H,67,76)(H3,60,62,74)/b18-14+,32-16+/t34-,38+,42+,43-,44+,48+,49+,56+,57+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate has a molecular weight of 1245.66 g/mol, XLogP of 6.02, 23 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-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] N-[4-[[(2S)-2-[[(2S)-2-[6-[2-(bromomethyl)prop-2-enoylamino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate is sourced from PubChem (CID 130267166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).