(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate — IUPAC name, SMILES, InChIKey & properties

Name: (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate

(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate (PubChem CID 159254297) has the molecular formula C66H84ClN7O17 and a molecular weight of 1282.88 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate.

Molecular Properties

Compound Name	(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate
PubChem CID	159254297
Molecular Formula	C66H84ClN7O17
Molecular Weight	1282.88 g/mol
Exact Mass	1281.56
IUPAC Name	(2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate
SMILES	CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc3nc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(=O)ON4C(=O)CCC4=O)C(C)C)ccc3c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2
InChI	InChI=1S/C66H84ClN7O17/c1-36(2)46(32-45(75)16-11-12-19-57(80)91-74-54(77)24-25-55(74)78)61(82)71-48(17-14-26-69-64(68)85)50(76)31-44-22-20-42-30-43(21-23-47(42)70-44)62(83)72(8)40(6)63(84)89-53-33-56(79)73(9)49-29-41(28-38(4)59(49)67)27-37(3)15-13-18-52(87-10)66(86)34-51(88-58(81)35-66)39(5)60-65(53,7)90-60/h13,15,18,20-23,28-30,36,39-40,46,48,51-53,60,86H,11-12,14,16-17,19,24-27,31-35H2,1-10H3,(H,71,82)(H3,68,69,85)/b18-13+,37-15+/t39-,40+,46+,48+,51+,52-,53+,60+,65+,66-/m1/s1
InChIKey	XXODBRLZALTRCC-AMEDZXOZSA-N
XLogP	6.37
TPSA	330.14 Å²
H-Bond Donors	4
H-Bond Acceptors	18
Rotatable Bonds	23
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.88
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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'}

Analyze (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate (CID 159254297) is (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate is CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c2ccc3nc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(=O)ON4C(=O)CCC4=O)C(C)C)ccc3c2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)CC(=O)O2.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?

The InChIKey is XXODBRLZALTRCC-AMEDZXOZSA-N. The full InChI is InChI=1S/C66H84ClN7O17/c1-36(2)46(32-45(75)16-11-12-19-57(80)91-74-54(77)24-25-55(74)78)61(82)71-48(17-14-26-69-64(68)85)50(76)31-44-22-20-42-30-43(21-23-47(42)70-44)62(83)72(8)40(6)63(84)89-53-33-56(79)73(9)49-29-41(28-38(4)59(49)67)27-37(3)15-13-18-52(87-10)66(86)34-51(88-58(81)35-66)39(5)60-65(53,7)90-60/h13,15,18,20-23,28-30,36,39-40,46,48,51-53,60,86H,11-12,14,16-17,19,24-27,31-35H2,1-10H3,(H,71,82)(H3,68,69,85)/b18-13+,37-15+/t39-,40+,46+,48+,51+,52-,53+,60+,65+,66-/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate?

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (8S)-8-[[(3S)-6-(carbamoylamino)-1-[6-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylcarbamoyl]quinolin-2-yl]-2-oxohexan-3-yl]carbamoyl]-9-methyl-6-oxodecanoate is sourced from PubChem (CID 159254297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).