[(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate

C60H81BrClF2N9O15 — CID 139457944

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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate

[(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate (PubChem CID 139457944) has the molecular formula C60H81BrClF2N9O15 and a molecular weight of 1321.71 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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate.

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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate
• PubChem CID: 139457944
• Molecular Formula: C60H81BrClF2N9O15
• Molecular Weight: 1321.71 g/mol
• Exact Mass: 1319.47
• 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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate
• SMILES: C=C(CBr)C(=O)NCCCCC(C=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1cc(F)c(C(=O)N(C)[C@@H](C)C(=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)cc1F)C(C)C
• InChI: InChI=1S/C60H81BrClF2N9O15/c1-31(2)50(68-37(30-74)17-12-13-20-66-52(76)33(4)29-61)54(78)69-41(18-15-21-67-57(65)81)53(77)70-42-26-39(63)38(25-40(42)64)55(79)72(8)35(6)56(80)87-47-27-48(75)73(9)43-23-36(24-44(84-10)49(43)62)22-32(3)16-14-19-46(85-11)60(83)28-45(86-58(82)71-60)34(5)51-59(47,7)88-51/h14,16,19,23-26,30-31,34-35,37,41,45-47,50-51,68,83H,4,12-13,15,17-18,20-22,27-29H2,1-3,5-11H3,(H,66,76)(H,69,78)(H,70,77)(H,71,82)(H3,65,67,81)/b19-14+,32-16+/t34-,35+,37?,41+,45+,46-,47+,50+,51+,59+,60+/m1/s1
• InChIKey: OBDSHITYVBKGES-HQGWOUKDSA-N
• XLogP: 5.40
• TPSA: 327.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1321.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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': '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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate?

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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate (CID 139457944) 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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate.

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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate?

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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate is C=C(CBr)C(=O)NCCCCC(C=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1cc(F)c(C(=O)N(C)[C@@H](C)C(=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)cc1F)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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate?

The InChIKey is OBDSHITYVBKGES-HQGWOUKDSA-N. The full InChI is InChI=1S/C60H81BrClF2N9O15/c1-31(2)50(68-37(30-74)17-12-13-20-66-52(76)33(4)29-61)54(78)69-41(18-15-21-67-57(65)81)53(77)70-42-26-39(63)38(25-40(42)64)55(79)72(8)35(6)56(80)87-47-27-48(75)73(9)43-23-36(24-44(84-10)49(43)62)22-32(3)16-14-19-46(85-11)60(83)28-45(86-58(82)71-60)34(5)51-59(47,7)88-51/h14,16,19,23-26,30-31,34-35,37,41,45-47,50-51,68,83H,4,12-13,15,17-18,20-22,27-29H2,1-3,5-11H3,(H,66,76)(H,69,78)(H,70,77)(H,71,82)(H3,65,67,81)/b19-14+,32-16+/t34-,35+,37?,41+,45+,46-,47+,50+,51+,59+,60+/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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate?

[(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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate has a molecular weight of 1321.71 g/mol, XLogP of 5.40, 25 rotatable bonds, 8 hydrogen bond donors, and 16 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] (2S)-2-[[4-[[(2S)-2-[[(2S)-2-[[6-[2-(bromomethyl)prop-2-enoylamino]-1-oxohexan-2-yl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2,5-difluorobenzoyl]-methylamino]propanoate is sourced from PubChem (CID 139457944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).