5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide

C131H221N16O37P — CID 175900346

IUPAC5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide
SMILESCCOP(=O)(Cc1nnc(-c2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)c2)nn1)OCC
InChIInChI=1S/C131H221N16O37P/c1-27-93(13)117(106(163-23)86-111(150)146-49-37-43-104(146)121(165-25)95(15)124(154)134-97(17)119(152)99-39-33-31-34-40-99)144(21)130(160)113(89(5)6)136-128(158)115(91(9)10)142(19)109(148)45-51-167-55-59-171-63-67-175-71-75-179-79-81-181-77-73-177-69-65-173-61-57-169-53-47-132-126(156)102-83-101(123-140-138-108(139-141-123)88-185(162,183-29-3)184-30-4)84-103(85-102)127(157)133-48-54-170-58-62-174-66-70-178-74-78-182-82-80-180-76-72-176-68-64-172-60-56-168-52-46-110(149)143(20)116(92(11)12)129(159)137-114(90(7)8)131(161)145(22)118(94(14)28-2)107(164-24)87-112(151)147-50-38-44-105(147)122(166-26)96(16)125(155)135-98(18)120(153)100-41-35-32-36-42-100/h31-36,39-42,83-85,89-98,104-107,113-122,152-153H,27-30,37-38,43-82,86-88H2,1-26H3,(H,132,156)(H,133,157)(H,134,154)(H,135,155)(H,136,158)(H,137,159)/t93-,94-,95+,96+,97+,98+,104-,105-,106+,107+,113-,114-,115-,116-,117-,118-,119+,120+,121+,122+/m0/s1
InChIKeyXVMXXKNNRWXHMR-UNTCFKAOSA-N
MW2643.26 g/mol
LogP8.77
Rot. Bonds103

About 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide

5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide (PubChem CID 175900346) has the molecular formula C131H221N16O37P and a molecular weight of 2643.26 g/mol. Its IUPAC name is 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide
PubChem CID175900346
Molecular FormulaC131H221N16O37P
Molecular Weight2643.26 g/mol
Exact Mass2641.56
IUPAC Name5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide
SMILESCCOP(=O)(Cc1nnc(-c2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)c2)nn1)OCC
InChIInChI=1S/C131H221N16O37P/c1-27-93(13)117(106(163-23)86-111(150)146-49-37-43-104(146)121(165-25)95(15)124(154)134-97(17)119(152)99-39-33-31-34-40-99)144(21)130(160)113(89(5)6)136-128(158)115(91(9)10)142(19)109(148)45-51-167-55-59-171-63-67-175-71-75-179-79-81-181-77-73-177-69-65-173-61-57-169-53-47-132-126(156)102-83-101(123-140-138-108(139-141-123)88-185(162,183-29-3)184-30-4)84-103(85-102)127(157)133-48-54-170-58-62-174-66-70-178-74-78-182-82-80-180-76-72-176-68-64-172-60-56-168-52-46-110(149)143(20)116(92(11)12)129(159)137-114(90(7)8)131(161)145(22)118(94(14)28-2)107(164-24)87-112(151)147-50-38-44-105(147)122(166-26)96(16)125(155)135-98(18)120(153)100-41-35-32-36-42-100/h31-36,39-42,83-85,89-98,104-107,113-122,152-153H,27-30,37-38,43-82,86-88H2,1-26H3,(H,132,156)(H,133,157)(H,134,154)(H,135,155)(H,136,158)(H,137,159)/t93-,94-,95+,96+,97+,98+,104-,105-,106+,107+,113-,114-,115-,116-,117-,118-,119+,120+,121+,122+/m0/s1
InChIKeyXVMXXKNNRWXHMR-UNTCFKAOSA-N
XLogP8.77
TPSA608.61 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds103
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002643.26
LogP ≤ 58.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 172948320
(2S)-2-[[(2S)-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 172576691
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylhexanamide
CID 176995451
[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 166791774
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 164586546
tert-butyl N-[2-[[4-[2-[2-[2-[2-[2-[[1-[[(2S)-1-[[1-[2-[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]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
CID 135135615
(2R)-N-[(2R)-1-[[(3S,4R,5S)-1-[(2R)-2-[(1R,2S)-3-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 124929268
(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2S)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 118703652
N-[(2S)-1-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 126552180
(2R)-N-[(2R)-1-[[(3S,4R,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]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 167121911
N-[(2S)-1-[[(3R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 138745806
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(1-sulfanylethyl)amino]butanoyl]amino]butanamide
CID 130428486

Frequently Asked Questions

What is the IUPAC name of 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide (CID 175900346) is 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide is CCOP(=O)(Cc1nnc(-c2cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)C(C)C)c2)nn1)OCC.
What is the InChIKey of 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide?
The InChIKey is XVMXXKNNRWXHMR-UNTCFKAOSA-N. The full InChI is InChI=1S/C131H221N16O37P/c1-27-93(13)117(106(163-23)86-111(150)146-49-37-43-104(146)121(165-25)95(15)124(154)134-97(17)119(152)99-39-33-31-34-40-99)144(21)130(160)113(89(5)6)136-128(158)115(91(9)10)142(19)109(148)45-51-167-55-59-171-63-67-175-71-75-179-79-81-181-77-73-177-69-65-173-61-57-169-53-47-132-126(156)102-83-101(123-140-138-108(139-141-123)88-185(162,183-29-3)184-30-4)84-103(85-102)127(157)133-48-54-170-58-62-174-66-70-178-74-78-182-82-80-180-76-72-176-68-64-172-60-56-168-52-46-110(149)143(20)116(92(11)12)129(159)137-114(90(7)8)131(161)145(22)118(94(14)28-2)107(164-24)87-112(151)147-50-38-44-105(147)122(166-26)96(16)125(155)135-98(18)120(153)100-41-35-32-36-42-100/h31-36,39-42,83-85,89-98,104-107,113-122,152-153H,27-30,37-38,43-82,86-88H2,1-26H3,(H,132,156)(H,133,157)(H,134,154)(H,135,155)(H,136,158)(H,137,159)/t93-,94-,95+,96+,97+,98+,104-,105-,106+,107+,113-,114-,115-,116-,117-,118-,119+,120+,121+,122+/m0/s1.
What are the key properties of 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide?
5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide has a molecular weight of 2643.26 g/mol, XLogP of 8.77, 103 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(diethoxyphosphorylmethyl)-1,2,4,5-tetrazin-3-yl]-1-N,3-N-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 175900346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).