[(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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]carbamate

C56H76Br2ClF2N9O14 — CID 130267258

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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]carbamate (PubChem CID 130267258) has the molecular formula C56H76Br2ClF2N9O14 and a molecular weight of 1332.53 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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]carbamate
• PubChem CID: 130267258
• Molecular Formula: C56H76Br2ClF2N9O14
• Molecular Weight: 1332.53 g/mol
• Exact Mass: 1329.35
• 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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]carbamate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)C(CBr)CBr)C(C)C)cc1F)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C56H76Br2ClF2N9O14/c1-29(2)47(68-44(71)17-10-9-11-18-63-49(73)33(27-57)28-58)51(75)65-36(15-13-19-64-52(62)76)50(74)66-37-23-35(61)38(24-34(37)60)67-53(77)83-43-25-45(72)70(6)39-21-32(22-40(80-7)46(39)59)20-30(3)14-12-16-42(81-8)56(79)26-41(82-54(78)69-56)31(4)48-55(43,5)84-48/h12,14,16,21-24,29,31,33,36,41-43,47-48,79H,9-11,13,15,17-20,25-28H2,1-8H3,(H,63,73)(H,65,75)(H,66,74)(H,67,77)(H,68,71)(H,69,78)(H3,62,64,76)/b16-12+,30-14+/t31-,36+,41+,42-,43+,47+,48+,55+,56+/m1/s1
• InChIKey: FOYPCESIWUTIMW-RRRYJSSVSA-N
• XLogP: 6.75
• TPSA: 319.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1332.53
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]carbamate (CID 130267258) 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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]carbamate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)C(CBr)CBr)C(C)C)cc1F)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]carbamate?

The InChIKey is FOYPCESIWUTIMW-RRRYJSSVSA-N. The full InChI is InChI=1S/C56H76Br2ClF2N9O14/c1-29(2)47(68-44(71)17-10-9-11-18-63-49(73)33(27-57)28-58)51(75)65-36(15-13-19-64-52(62)76)50(74)66-37-23-35(61)38(24-34(37)60)67-53(77)83-43-25-45(72)70(6)39-21-32(22-40(80-7)46(39)59)20-30(3)14-12-16-42(81-8)56(79)26-41(82-54(78)69-56)31(4)48-55(43,5)84-48/h12,14,16,21-24,29,31,33,36,41-43,47-48,79H,9-11,13,15,17-20,25-28H2,1-8H3,(H,63,73)(H,65,75)(H,66,74)(H,67,77)(H,68,71)(H,69,78)(H3,62,64,76)/b16-12+,30-14+/t31-,36+,41+,42-,43+,47+,48+,55+,56+/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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]carbamate has a molecular weight of 1332.53 g/mol, XLogP of 6.75, 23 rotatable bonds, 9 hydrogen bond donors, and 14 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-[[3-bromo-2-(bromomethyl)propanoyl]amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorophenyl]carbamate is sourced from PubChem (CID 130267258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).