2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid

2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid (PubChem CID 159376447) has the molecular formula C132H165N14O25S+ and a molecular weight of 2379.91 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid.

Molecular Properties

Compound Name	2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
PubChem CID	159376447
Molecular Formula	C132H165N14O25S+
Molecular Weight	2379.91 g/mol
Exact Mass	2378.18
IUPAC Name	2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid
SMILES	CCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)CNC(=O)[C@@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCCC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc4c(S(=O)(=O)O)cc(C)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(C)cc21)Cc1c[nH]cn1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)C(C)O)C(C)C)C(C)=O
InChI	InChI=1S/C132H164N14O25S/c1-15-80(7)101(82(9)147)71-114(157)123(77(3)4)142-128(164)90(70-119(134)159)69-111(154)105(48-51-118(133)158)140-129(165)110-31-25-53-146(110)130(166)124(83(10)148)143-127(163)87(61-84-34-40-94(150)41-35-84)65-97(153)74-137-125(161)88(62-85-36-42-95(151)43-37-85)67-113(156)107(66-91-72-136-104-30-23-22-29-99(91)104)141-126(162)89(64-92-73-135-76-138-92)68-112(155)106(63-86-38-44-96(152)45-39-86)139-120(160)75-171-56-55-170-54-26-28-93(149)27-19-18-24-52-145-109-49-46-98-81(8)57-78(5)58-102(98)121(109)132(13,14)117(145)33-21-17-20-32-116-131(11,12)122-103-59-79(6)60-115(172(167,168)169)100(103)47-50-108(122)144(116)16-2/h17,20-23,29-30,32-47,49-50,57-60,72-73,76-77,80,83,87-90,101,105-107,110,123-124,136,148H,15-16,18-19,24-28,31,48,51-56,61-71,74-75H2,1-14H3,(H14-,133,134,135,137,138,139,140,141,142,143,150,151,152,158,159,160,161,162,163,164,165,167,168,169)/p+1/t80?,83?,87-,88-,89-,90+,101+,105+,106+,107+,110+,123+,124+/m1/s1
InChIKey	LKJIYSCLURZNCY-WJYAGTOESA-O
XLogP	14.05
TPSA	605.05 Å²
H-Bond Donors	15
H-Bond Acceptors	26
Rotatable Bonds	67
Heavy Atoms	172
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2379.91
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?

The IUPAC name of 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid (CID 159376447) is 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?

The canonical SMILES for 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid is CCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)CNC(=O)[C@@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCCC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc4c(S(=O)(=O)O)cc(C)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(C)cc21)Cc1c[nH]cn1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)C(C)O)C(C)C)C(C)=O.

What is the InChIKey of 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?

The InChIKey is LKJIYSCLURZNCY-WJYAGTOESA-O. The full InChI is InChI=1S/C132H164N14O25S/c1-15-80(7)101(82(9)147)71-114(157)123(77(3)4)142-128(164)90(70-119(134)159)69-111(154)105(48-51-118(133)158)140-129(165)110-31-25-53-146(110)130(166)124(83(10)148)143-127(163)87(61-84-34-40-94(150)41-35-84)65-97(153)74-137-125(161)88(62-85-36-42-95(151)43-37-85)67-113(156)107(66-91-72-136-104-30-23-22-29-99(91)104)141-126(162)89(64-92-73-135-76-138-92)68-112(155)106(63-86-38-44-96(152)45-39-86)139-120(160)75-171-56-55-170-54-26-28-93(149)27-19-18-24-52-145-109-49-46-98-81(8)57-78(5)58-102(98)121(109)132(13,14)117(145)33-21-17-20-32-116-131(11,12)122-103-59-79(6)60-115(172(167,168)169)100(103)47-50-108(122)144(116)16-2/h17,20-23,29-30,32-47,49-50,57-60,72-73,76-77,80,83,87-90,101,105-107,110,123-124,136,148H,15-16,18-19,24-28,31,48,51-56,61-71,74-75H2,1-14H3,(H14-,133,134,135,137,138,139,140,141,142,143,150,151,152,158,159,160,161,162,163,164,165,167,168,169)/p+1/t80?,83?,87-,88-,89-,90+,101+,105+,106+,107+,110+,123+,124+/m1/s1.

What are the key properties of 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid?

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-7-[[(3S,6S)-6-acetyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,9-diamino-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonic acid is sourced from PubChem (CID 159376447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).