[(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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate

C57H80Br2ClN9O15 — CID 167296126

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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate (PubChem CID 167296126) has the molecular formula C57H80Br2ClN9O15 and a molecular weight of 1326.58 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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate
• PubChem CID: 167296126
• Molecular Formula: C57H80Br2ClN9O15
• Molecular Weight: 1326.58 g/mol
• Exact Mass: 1323.38
• 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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate
• SMILES: COc1cc(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)ccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C=O)CCCCNC(C=O)(CBr)CBr)C(C)C
• InChI: InChI=1S/C57H80Br2ClN9O15/c1-32(2)48(64-37(28-70)15-10-11-21-63-56(29-58,30-59)31-71)51(74)67-39(16-13-20-62-52(61)75)50(73)66-38-19-18-36(25-41(38)79-7)65-53(76)83-45-26-46(72)69(6)40-23-35(24-42(80-8)47(40)60)22-33(3)14-12-17-44(81-9)57(78)27-43(82-54(77)68-57)34(4)49-55(45,5)84-49/h12,14,17-19,23-25,28,31-32,34,37,39,43-45,48-49,63-64,78H,10-11,13,15-16,20-22,26-27,29-30H2,1-9H3,(H,65,76)(H,66,73)(H,67,74)(H,68,77)(H3,61,62,75)/b17-12+,33-14+/t34-,37?,39+,43+,44-,45+,48+,49+,55+,57+/m1/s1
• InChIKey: NPNXYHPNZAXYGR-RDQRLAGXSA-N
• XLogP: 5.92
• TPSA: 328.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1326.58
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate (CID 167296126) 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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate is COc1cc(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)ccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(C=O)CCCCNC(C=O)(CBr)CBr)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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate?

The InChIKey is NPNXYHPNZAXYGR-RDQRLAGXSA-N. The full InChI is InChI=1S/C57H80Br2ClN9O15/c1-32(2)48(64-37(28-70)15-10-11-21-63-56(29-58,30-59)31-71)51(74)67-39(16-13-20-62-52(61)75)50(73)66-38-19-18-36(25-41(38)79-7)65-53(76)83-45-26-46(72)69(6)40-23-35(24-42(80-8)47(40)60)22-33(3)14-12-17-44(81-9)57(78)27-43(82-54(77)68-57)34(4)49-55(45,5)84-49/h12,14,17-19,23-25,28,31-32,34,37,39,43-45,48-49,63-64,78H,10-11,13,15-16,20-22,26-27,29-30H2,1-9H3,(H,65,76)(H,66,73)(H,67,74)(H,68,77)(H3,61,62,75)/b17-12+,33-14+/t34-,37?,39+,43+,44-,45+,48+,49+,55+,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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate has a molecular weight of 1326.58 g/mol, XLogP of 5.92, 26 rotatable bonds, 9 hydrogen bond donors, and 17 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-[[1-bromo-2-(bromomethyl)-3-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methoxyphenyl]carbamate is sourced from PubChem (CID 167296126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).