(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid — IUPAC name, SMILES, InChIKey & properties

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

About (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (PubChem CID 172961644) has the molecular formula C108H151N10O30S2+ and a molecular weight of 2133.57 g/mol. Its IUPAC name is (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

Molecular Properties

Compound Name	(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
PubChem CID	172961644
Molecular Formula	C108H151N10O30S2+
Molecular Weight	2133.57 g/mol
Exact Mass	2132.00
IUPAC Name	(4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
SMILES	CC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(/C(C)=N/OCCNC(=O)OCCOC)cc3)C(=O)CCCOCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)CCC(=O)N[C@@H](CSC)C(=O)CC(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChI	InChI=1S/C108H150N10O30S2/c1-14-116-85-41-30-69(6)59-78(85)107(8,9)93(116)28-20-16-15-17-21-29-94-108(10,11)79-64-77(150(142,143)144)38-42-86(79)117(94)51-22-18-19-25-76(119)61-73(35-45-97(127)128)102(137)111-80(39-48-100(133)134)91(123)62-74(36-46-98(129)130)103(138)112-81(40-49-101(135)136)92(124)63-75(37-47-99(131)132)104(139)113-83(60-71-31-33-72(34-32-71)70(7)115-148-54-50-109-106(141)147-56-55-145-12)88(120)27-24-53-146-65-96(126)118-52-23-26-87(118)105(140)114-82(57-67(2)3)89(121)43-44-95(125)110-84(66-149-13)90(122)58-68(4)5/h15-17,20-21,28-34,38,41-42,59,64,67-68,73-75,80-84,87H,14,18-19,22-27,35-37,39-40,43-58,60-63,65-66H2,1-13H3,(H11-,109,110,111,112,113,114,125,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144)/p+1/b115-70+/t73-,74-,75-,80+,81+,82-,83-,84-,87-/m0/s1
InChIKey	OKOFTOLNSKTKPC-WXGDPOMPSA-O
XLogP	11.11
TPSA	593.73 Å²
H-Bond Donors	12
H-Bond Acceptors	27
Rotatable Bonds	72
Heavy Atoms	150
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2133.57
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The IUPAC name of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (CID 172961644) is (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

What is the SMILES notation for (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The canonical SMILES for (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is CC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(/C(C)=N/OCCNC(=O)OCCOC)cc3)C(=O)CCCOCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)CCC(=O)N[C@@H](CSC)C(=O)CC(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The InChIKey is OKOFTOLNSKTKPC-WXGDPOMPSA-O. The full InChI is InChI=1S/C108H150N10O30S2/c1-14-116-85-41-30-69(6)59-78(85)107(8,9)93(116)28-20-16-15-17-21-29-94-108(10,11)79-64-77(150(142,143)144)38-42-86(79)117(94)51-22-18-19-25-76(119)61-73(35-45-97(127)128)102(137)111-80(39-48-100(133)134)91(123)62-74(36-46-98(129)130)103(138)112-81(40-49-101(135)136)92(124)63-75(37-47-99(131)132)104(139)113-83(60-71-31-33-72(34-32-71)70(7)115-148-54-50-109-106(141)147-56-55-145-12)88(120)27-24-53-146-65-96(126)118-52-23-26-87(118)105(140)114-82(57-67(2)3)89(121)43-44-95(125)110-84(66-149-13)90(122)58-68(4)5/h15-17,20-21,28-34,38,41-42,59,64,67-68,73-75,80-84,87H,14,18-19,22-27,35-37,39-40,43-58,60-63,65-66H2,1-13H3,(H11-,109,110,111,112,113,114,125,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144)/p+1/b115-70+/t73-,74-,75-,80+,81+,82-,83-,84-,87-/m0/s1.

What are the key properties of (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

Where does this data come from?

All data for (4R,7S)-4-[[(2S)-2-(2-carboxyethyl)-9-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]-4-oxononanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 172961644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).