(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate

C62H83ClN10O19 — CID 139458486

About (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate (PubChem CID 139458486) has the molecular formula C62H83ClN10O19 and a molecular weight of 1307.85 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 139458486
• Molecular Formula: C62H83ClN10O19
• Molecular Weight: 1307.85 g/mol
• Exact Mass: 1306.55
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
• SMILES: CNC(=O)c1cc(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)ccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(C)C
• InChI: InChI=1S/C62H83ClN10O19/c1-32(2)52(69-46(74)19-12-13-20-50(78)92-73-47(75)23-24-48(73)76)56(81)68-40(17-15-25-66-59(64)84)55(80)67-39-22-21-37(29-38(39)54(79)65-7)57(82)71(8)35(5)58(83)90-45-30-49(77)72(9)41-27-36(28-42(87-10)51(41)63)26-33(3)16-14-18-44(88-11)62(86)31-43(89-60(85)70-62)34(4)53-61(45,6)91-53/h14,16,18,21-22,27-29,32,34-35,40,43-45,52-53,86H,12-13,15,17,19-20,23-26,30-31H2,1-11H3,(H,65,79)(H,67,80)(H,68,81)(H,69,74)(H,70,85)(H3,64,66,84)/b18-14+,33-16+/t34-,35+,40+,43+,44-,45+,52+,53+,61+,62+/m1/s1
• InChIKey: IYJCZOORUHFIHN-HFBVZLRNSA-N
• XLogP: 3.37
• TPSA: 391.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.85
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate (CID 139458486) is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate is CNC(=O)c1cc(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)ccc1NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(C)C.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

The InChIKey is IYJCZOORUHFIHN-HFBVZLRNSA-N. The full InChI is InChI=1S/C62H83ClN10O19/c1-32(2)52(69-46(74)19-12-13-20-50(78)92-73-47(75)23-24-48(73)76)56(81)68-40(17-15-25-66-59(64)84)55(80)67-39-22-21-37(29-38(39)54(79)65-7)57(82)71(8)35(5)58(83)90-45-30-49(77)72(9)41-27-36(28-42(87-10)51(41)63)26-33(3)16-14-18-44(88-11)62(86)31-43(89-60(85)70-62)34(4)53-61(45,6)91-53/h14,16,18,21-22,27-29,32,34-35,40,43-45,52-53,86H,12-13,15,17,19-20,23-26,30-31H2,1-11H3,(H,65,79)(H,67,80)(H,68,81)(H,69,74)(H,70,85)(H3,64,66,84)/b18-14+,33-16+/t34-,35+,40+,43+,44-,45+,52+,53+,61+,62+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate has a molecular weight of 1307.85 g/mol, XLogP of 3.37, 23 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]-2-(methylcarbamoyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 139458486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).