(2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid

C130H174ClFN35O21S3+ — CID 122184523

IUPAC(2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid
SMILES[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCCNC(=O)CCCC1(C)/C(=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CC)c2ccc(S(=O)(=O)O)cc21)C(N)=O
InChIInChI=1S/C130H173ClFN35O21S3/c1-6-166-100-56-54-86(190(182,183)184)75-88(100)128(3,4)103(166)41-18-42-104-129(5,89-76-87(191(185,186)187)55-57-101(89)167(104)7-2)60-19-44-106(168)146-63-15-14-33-91(111(133)172)157-112(173)92(34-20-65-148-121(134)135)158-113(174)93(35-21-66-149-122(136)137)159-114(175)94(36-22-67-150-123(138)139)160-115(176)95(37-23-68-151-124(140)141)161-116(177)96(38-24-69-152-125(142)143)162-117(178)97(39-25-70-153-126(144)145)163-119(180)99(74-79-48-52-83(53-49-79)110(171)81-29-12-9-13-30-81)164-118(179)98(73-78-46-50-82(51-47-78)109(170)80-27-10-8-11-28-80)156-107(169)45-26-64-147-120(181)130(77-84-31-16-43-105(155-84)165-127-154-71-72-189-127)61-58-85(59-62-130)188-102-40-17-32-90(131)108(102)132/h8-13,16-18,27-32,40-43,46-57,71-72,75-76,85,91-99H,6-7,14-15,19-26,33-39,44-45,58-70,73-74,77H2,1-5H3,(H39-,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,168,169,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187)/p+1/t85?,91-,92-,93-,94-,95-,96-,97-,98+,99+,129?,130?/m1/s1
InChIKeyNMCLTHGFKTYNRG-PENWYOMCSA-O
MW2713.70 g/mol
LogP6.18
Rot. Bonds76

About (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid

(2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid (PubChem CID 122184523) has the molecular formula C130H174ClFN35O21S3+ and a molecular weight of 2713.70 g/mol. Its IUPAC name is (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid.

Molecular Properties

Compound Name(2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid
PubChem CID122184523
Molecular FormulaC130H174ClFN35O21S3+
Molecular Weight2713.70 g/mol
Exact Mass2711.25
IUPAC Name(2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid
SMILES[H]/N=C(\N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCCNC(=O)CCCC1(C)/C(=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CC)c2ccc(S(=O)(=O)O)cc21)C(N)=O
InChIInChI=1S/C130H173ClFN35O21S3/c1-6-166-100-56-54-86(190(182,183)184)75-88(100)128(3,4)103(166)41-18-42-104-129(5,89-76-87(191(185,186)187)55-57-101(89)167(104)7-2)60-19-44-106(168)146-63-15-14-33-91(111(133)172)157-112(173)92(34-20-65-148-121(134)135)158-113(174)93(35-21-66-149-122(136)137)159-114(175)94(36-22-67-150-123(138)139)160-115(176)95(37-23-68-151-124(140)141)161-116(177)96(38-24-69-152-125(142)143)162-117(178)97(39-25-70-153-126(144)145)163-119(180)99(74-79-48-52-83(53-49-79)110(171)81-29-12-9-13-30-81)164-118(179)98(73-78-46-50-82(51-47-78)109(170)80-27-10-8-11-28-80)156-107(169)45-26-64-147-120(181)130(77-84-31-16-43-105(155-84)165-127-154-71-72-189-127)61-58-85(59-62-130)188-102-40-17-32-90(131)108(102)132/h8-13,16-18,27-32,40-43,46-57,71-72,75-76,85,91-99H,6-7,14-15,19-26,33-39,44-45,58-70,73-74,77H2,1-5H3,(H39-,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,168,169,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187)/p+1/t85?,91-,92-,93-,94-,95-,96-,97-,98+,99+,129?,130?/m1/s1
InChIKeyNMCLTHGFKTYNRG-PENWYOMCSA-O
XLogP6.18
TPSA930.76 Ų
H-Bond Donors33
H-Bond Acceptors30
Rotatable Bonds76
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002713.70
LogP ≤ 56.18
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid?
The IUPAC name of (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid (CID 122184523) is (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid.
What is the SMILES notation for (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid?
The canonical SMILES for (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid is [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCNC(=O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCCNC(=O)CCCC1(C)/C(=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CC)c2ccc(S(=O)(=O)O)cc21)C(N)=O.
What is the InChIKey of (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid?
The InChIKey is NMCLTHGFKTYNRG-PENWYOMCSA-O. The full InChI is InChI=1S/C130H173ClFN35O21S3/c1-6-166-100-56-54-86(190(182,183)184)75-88(100)128(3,4)103(166)41-18-42-104-129(5,89-76-87(191(185,186)187)55-57-101(89)167(104)7-2)60-19-44-106(168)146-63-15-14-33-91(111(133)172)157-112(173)92(34-20-65-148-121(134)135)158-113(174)93(35-21-66-149-122(136)137)159-114(175)94(36-22-67-150-123(138)139)160-115(176)95(37-23-68-151-124(140)141)161-116(177)96(38-24-69-152-125(142)143)162-117(178)97(39-25-70-153-126(144)145)163-119(180)99(74-79-48-52-83(53-49-79)110(171)81-29-12-9-13-30-81)164-118(179)98(73-78-46-50-82(51-47-78)109(170)80-27-10-8-11-28-80)156-107(169)45-26-64-147-120(181)130(77-84-31-16-43-105(155-84)165-127-154-71-72-189-127)61-58-85(59-62-130)188-102-40-17-32-90(131)108(102)132/h8-13,16-18,27-32,40-43,46-57,71-72,75-76,85,91-99H,6-7,14-15,19-26,33-39,44-45,58-70,73-74,77H2,1-5H3,(H39-,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,168,169,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187)/p+1/t85?,91-,92-,93-,94-,95-,96-,97-,98+,99+,129?,130?/m1/s1.
What are the key properties of (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid?
(2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid has a molecular weight of 2713.70 g/mol, XLogP of 6.18, 76 rotatable bonds, 33 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[4-[[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-3-(4-benzoylphenyl)-2-[4-[[4-(3-chloro-2-fluorophenoxy)-1-[[6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]cyclohexanecarbonyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-oxohexyl]amino]-4-oxobutyl]-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 122184523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).