[6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate

C56H76Br3ClN8O15 — CID 130267374

About [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate

[6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate (PubChem CID 130267374) has the molecular formula C56H76Br3ClN8O15 and a molecular weight of 1376.43 g/mol. Its IUPAC name is [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate.

Molecular Properties

• Compound Name: [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate
• PubChem CID: 130267374
• Molecular Formula: C56H76Br3ClN8O15
• Molecular Weight: 1376.43 g/mol
• Exact Mass: 1372.27
• IUPAC Name: [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCOC(=O)C(CBr)CBr)C(C)C)c(Br)c1)[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/C56H76Br3ClN8O15/c1-30(2)47(66-44(69)17-10-9-11-21-80-51(73)34(28-57)29-58)50(72)65-38(15-13-20-62-52(61)74)49(71)64-37-19-18-35(25-36(37)59)63-53(75)82-43-26-45(70)68(6)39-23-33(24-40(78-7)46(39)60)22-31(3)14-12-16-42(79-8)56(77)27-41(81-54(76)67-56)32(4)48-55(43,5)83-48/h12,14,16,18-19,23-25,30,32,34,38,41-43,47-48,77H,9-11,13,15,17,20-22,26-29H2,1-8H3,(H,63,75)(H,64,71)(H,65,72)(H,66,69)(H,67,76)(H3,61,62,74)/b16-12+,31-14+/t32-,38+,41+,42-,43+,47+,48+,55+,56+/m1/s1
• InChIKey: FQDFVFVDJKONLN-BGXJNPIZSA-N
• XLogP: 7.66
• TPSA: 316.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1376.43
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate?

The IUPAC name of [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate (CID 130267374) is [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate.

What is the SMILES notation for [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate?

The canonical SMILES for [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCOC(=O)C(CBr)CBr)C(C)C)c(Br)c1)[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 [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate?

The InChIKey is FQDFVFVDJKONLN-BGXJNPIZSA-N. The full InChI is InChI=1S/C56H76Br3ClN8O15/c1-30(2)47(66-44(69)17-10-9-11-21-80-51(73)34(28-57)29-58)50(72)65-38(15-13-20-62-52(61)74)49(71)64-37-19-18-35(25-36(37)59)63-53(75)82-43-26-45(70)68(6)39-23-33(24-40(78-7)46(39)60)22-31(3)14-12-16-42(79-8)56(77)27-41(81-54(76)67-56)32(4)48-55(43,5)83-48/h12,14,16,18-19,23-25,30,32,34,38,41-43,47-48,77H,9-11,13,15,17,20-22,26-29H2,1-8H3,(H,63,75)(H,64,71)(H,65,72)(H,66,69)(H,67,76)(H3,61,62,74)/b16-12+,31-14+/t32-,38+,41+,42-,43+,47+,48+,55+,56+/m1/s1.

What are the key properties of [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate?

[6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate has a molecular weight of 1376.43 g/mol, XLogP of 7.66, 23 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(2S)-1-[[(2S)-1-[2-bromo-4-[[(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]oxycarbonylamino]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl] 3-bromo-2-(bromomethyl)propanoate is sourced from PubChem (CID 130267374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).