1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C136H154N20O12S4 — CID 91247422

IUPAC1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(-c5ccc(-c6ccc7sc(C8CC(NC(=O)c9ccc(C(=O)NC%10CC(c%11nc%12c(-c%13ccccc%13)cccc%12s%11)N(C(=O)C(NC(=O)C(C)NC)C%11CCCCC%11)C%10)cc9)CN8C(=O)C(NC(=O)C(C)NC)C8CCCCC8)nc7c6-c6ccccc6)c(-c6ccccc6)c5)cs4)N(C(=O)C(NC(=O)C(C)NC)C4CCCCC4)C3)cc2)CC1c1nc(-c2cccc(-c3ccccc3)c2)cs1)C1CCCCC1
InChIInChI=1S/C136H154N20O12S4/c1-79(137-5)121(157)147-115(87-43-25-13-26-44-87)133(165)153-73-98(69-108(153)129-145-106(77-169-129)96-52-33-51-95(67-96)83-35-17-9-18-36-83)141-125(161)91-55-57-92(58-56-91)126(162)142-99-70-109(154(74-99)134(166)116(88-45-27-14-28-46-88)148-122(158)80(2)138-6)130-146-107(78-170-130)97-63-64-103(105(68-97)85-39-21-11-22-40-85)104-65-66-113-120(114(104)86-41-23-12-24-42-86)152-132(172-113)111-72-101(76-156(111)136(168)118(90-49-31-16-32-50-90)150-124(160)82(4)140-8)144-128(164)94-61-59-93(60-62-94)127(163)143-100-71-110(131-151-119-102(53-34-54-112(119)171-131)84-37-19-10-20-38-84)155(75-100)135(167)117(89-47-29-15-30-48-89)149-123(159)81(3)139-7/h9-12,17-24,33-42,51-68,77-82,87-90,98-101,108-111,115-118,137-140H,13-16,25-32,43-50,69-76H2,1-8H3,(H,141,161)(H,142,162)(H,143,163)(H,144,164)(H,147,157)(H,148,158)(H,149,159)(H,150,160)
InChIKeyMMZWVJHBUDLNNL-UHFFFAOYSA-N
MW2389.12 g/mol
LogP20.47
Rot. Bonds39

About 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 91247422) has the molecular formula C136H154N20O12S4 and a molecular weight of 2389.12 g/mol. Its IUPAC name is 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID91247422
Molecular FormulaC136H154N20O12S4
Molecular Weight2389.12 g/mol
Exact Mass2387.09
IUPAC Name1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(-c5ccc(-c6ccc7sc(C8CC(NC(=O)c9ccc(C(=O)NC%10CC(c%11nc%12c(-c%13ccccc%13)cccc%12s%11)N(C(=O)C(NC(=O)C(C)NC)C%11CCCCC%11)C%10)cc9)CN8C(=O)C(NC(=O)C(C)NC)C8CCCCC8)nc7c6-c6ccccc6)c(-c6ccccc6)c5)cs4)N(C(=O)C(NC(=O)C(C)NC)C4CCCCC4)C3)cc2)CC1c1nc(-c2cccc(-c3ccccc3)c2)cs1)C1CCCCC1
InChIInChI=1S/C136H154N20O12S4/c1-79(137-5)121(157)147-115(87-43-25-13-26-44-87)133(165)153-73-98(69-108(153)129-145-106(77-169-129)96-52-33-51-95(67-96)83-35-17-9-18-36-83)141-125(161)91-55-57-92(58-56-91)126(162)142-99-70-109(154(74-99)134(166)116(88-45-27-14-28-46-88)148-122(158)80(2)138-6)130-146-107(78-170-130)97-63-64-103(105(68-97)85-39-21-11-22-40-85)104-65-66-113-120(114(104)86-41-23-12-24-42-86)152-132(172-113)111-72-101(76-156(111)136(168)118(90-49-31-16-32-50-90)150-124(160)82(4)140-8)144-128(164)94-61-59-93(60-62-94)127(163)143-100-71-110(131-151-119-102(53-34-54-112(119)171-131)84-37-19-10-20-38-84)155(75-100)135(167)117(89-47-29-15-30-48-89)149-123(159)81(3)139-7/h9-12,17-24,33-42,51-68,77-82,87-90,98-101,108-111,115-118,137-140H,13-16,25-32,43-50,69-76H2,1-8H3,(H,141,161)(H,142,162)(H,143,163)(H,144,164)(H,147,157)(H,148,158)(H,149,159)(H,150,160)
InChIKeyMMZWVJHBUDLNNL-UHFFFAOYSA-N
XLogP20.47
TPSA413.72 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002389.12
LogP ≤ 520.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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Related Compounds

3-[6-[1-[[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577710
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
CID 158252984
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentanecarboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
CID 158287120
N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;(3S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide;cis-(1S,3R)-3-amino-N-[(2S)-1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide
CID 158754198
3-amino-N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide
CID 158754199
4-amino-N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide;3-amino-N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]cyclopentane-1-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]benzamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]butanamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]piperidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]pyrrolidine-3-carboxamide;N-[1-(1,3-benzothiazol-2-yl)-7-imino-1-oxooctan-2-yl]-2-(trifluoromethyl)benzamide
CID 158829742
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44632667
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44632668
1-N,4-N-bis[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 44633933
1-N-[(3S,5S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-5-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 58038920
1-N-[(3S,5S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-4-N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
CID 58038951
2-methyl-N-[[3-[2-methyl-5-(3-methylphenyl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidin-2-yl]methyl]-1,3-benzothiazole-5-carboxamide
CID 67262601

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 91247422) is 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccc(C(=O)NC3CC(c4nc(-c5ccc(-c6ccc7sc(C8CC(NC(=O)c9ccc(C(=O)NC%10CC(c%11nc%12c(-c%13ccccc%13)cccc%12s%11)N(C(=O)C(NC(=O)C(C)NC)C%11CCCCC%11)C%10)cc9)CN8C(=O)C(NC(=O)C(C)NC)C8CCCCC8)nc7c6-c6ccccc6)c(-c6ccccc6)c5)cs4)N(C(=O)C(NC(=O)C(C)NC)C4CCCCC4)C3)cc2)CC1c1nc(-c2cccc(-c3ccccc3)c2)cs1)C1CCCCC1.
What is the InChIKey of 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is MMZWVJHBUDLNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H154N20O12S4/c1-79(137-5)121(157)147-115(87-43-25-13-26-44-87)133(165)153-73-98(69-108(153)129-145-106(77-169-129)96-52-33-51-95(67-96)83-35-17-9-18-36-83)141-125(161)91-55-57-92(58-56-91)126(162)142-99-70-109(154(74-99)134(166)116(88-45-27-14-28-46-88)148-122(158)80(2)138-6)130-146-107(78-170-130)97-63-64-103(105(68-97)85-39-21-11-22-40-85)104-65-66-113-120(114(104)86-41-23-12-24-42-86)152-132(172-113)111-72-101(76-156(111)136(168)118(90-49-31-16-32-50-90)150-124(160)82(4)140-8)144-128(164)94-61-59-93(60-62-94)127(163)143-100-71-110(131-151-119-102(53-34-54-112(119)171-131)84-37-19-10-20-38-84)155(75-100)135(167)117(89-47-29-15-30-48-89)149-123(159)81(3)139-7/h9-12,17-24,33-42,51-68,77-82,87-90,98-101,108-111,115-118,137-140H,13-16,25-32,43-50,69-76H2,1-8H3,(H,141,161)(H,142,162)(H,143,163)(H,144,164)(H,147,157)(H,148,158)(H,149,159)(H,150,160).
What are the key properties of 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 2389.12 g/mol, XLogP of 20.47, 39 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-[4-[2-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-4-[[4-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]carbamoyl]benzoyl]amino]pyrrolidin-2-yl]-4-phenyl-1,3-benzothiazol-5-yl]-3-phenylphenyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]-4-N-[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-5-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 91247422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).