(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C72H120N8O20 — CID 158395273

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C72H120N8O20/c1-16-48(8)67(78(13)71(91)54(45(2)3)43-58(83)66(47(6)7)77(11)12)59(93-14)44-63(87)79-30-18-20-55(79)69(94-15)50(10)56(81)41-49(9)68(89)51-21-23-53(24-22-51)75-70(90)52(19-17-29-74-72(73)92)42-57(82)65(46(4)5)76-60(84)27-31-95-33-35-97-37-39-99-40-38-98-36-34-96-32-28-64(88)100-80-61(85)25-26-62(80)86/h21-24,45-50,52,54-55,59,65-69,89H,16-20,25-44H2,1-15H3,(H,75,90)(H,76,84)(H3,73,74,92)/t48?,49-,50-,52+,54-,55-,59+,65-,66-,67-,68+,69+/m0/s1
InChIKeyBUHUTJVBLDSOPS-WDIWGTSBSA-N
MW1417.79 g/mol
LogP5.63
Rot. Bonds52

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 158395273) has the molecular formula C72H120N8O20 and a molecular weight of 1417.79 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID158395273
Molecular FormulaC72H120N8O20
Molecular Weight1417.79 g/mol
Exact Mass1416.86
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C72H120N8O20/c1-16-48(8)67(78(13)71(91)54(45(2)3)43-58(83)66(47(6)7)77(11)12)59(93-14)44-63(87)79-30-18-20-55(79)69(94-15)50(10)56(81)41-49(9)68(89)51-21-23-53(24-22-51)75-70(90)52(19-17-29-74-72(73)92)42-57(82)65(46(4)5)76-60(84)27-31-95-33-35-97-37-39-99-40-38-98-36-34-96-32-28-64(88)100-80-61(85)25-26-62(80)86/h21-24,45-50,52,54-55,59,65-69,89H,16-20,25-44H2,1-15H3,(H,75,90)(H,76,84)(H3,73,74,92)/t48?,49-,50-,52+,54-,55-,59+,65-,66-,67-,68+,69+/m0/s1
InChIKeyBUHUTJVBLDSOPS-WDIWGTSBSA-N
XLogP5.63
TPSA356.91 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds52
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.79
LogP ≤ 55.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Related Compounds

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158915703
[4-[[(2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 162143710
(2R,5S)-5-(6-aminooxyhexanoylamino)-2-[3-(carbamoylamino)propyl]-N-[4-[2-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxoethoxy]phenyl]-6-methyl-4-oxoheptanamide
CID 160866318
[4-[[(2R,5S)-5-[[2-[2-(11-amino-4,10-dioxoundecoxy)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158833969
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl acetate;(2S,5S)-5-(dimethylamino)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 162140148
[4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;(2,5-dioxopyrrolidin-1-yl) 5-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-5-oxopentanoate
CID 167565062
(2,5-dioxopyrrolidin-1-yl) 8-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-8-oxooctanoate
CID 123348093
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 148790599
methyl 1-[3-[2-[2-[2-[3-[[(3S,6R)-6-[[4-[[[(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoyl]amino]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl]-2-methylpiperidine-4-carboxylate
CID 161386211
[4-[[(2R,5S)-5-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]heptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R,6S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 158915699
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[5-(methylamino)-5-oxopentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;N-methyl-N-[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]butanamide
CID 164950938
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxooctanoylamino)heptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159408824

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 158395273) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is BUHUTJVBLDSOPS-WDIWGTSBSA-N. The full InChI is InChI=1S/C72H120N8O20/c1-16-48(8)67(78(13)71(91)54(45(2)3)43-58(83)66(47(6)7)77(11)12)59(93-14)44-63(87)79-30-18-20-55(79)69(94-15)50(10)56(81)41-49(9)68(89)51-21-23-53(24-22-51)75-70(90)52(19-17-29-74-72(73)92)42-57(82)65(46(4)5)76-60(84)27-31-95-33-35-97-37-39-99-40-38-98-36-34-96-32-28-64(88)100-80-61(85)25-26-62(80)86/h21-24,45-50,52,54-55,59,65-69,89H,16-20,25-44H2,1-15H3,(H,75,90)(H,76,84)(H3,73,74,92)/t48?,49-,50-,52+,54-,55-,59+,65-,66-,67-,68+,69+/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1417.79 g/mol, XLogP of 5.63, 52 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[(1R,2S,5R,6R)-6-[(2S)-1-[(3R,4S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-1-hydroxy-6-methoxy-2,5-dimethyl-4-oxohexyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 158395273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).