(4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

Name: (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C97H134N9O27S+ — CID 172980922

IUPAC(4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

SMILESCC[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)CC(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](C)CC(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21

InChIInChI=1S/C97H133N9O27S/c1-12-104-77-39-28-62(4)54-72(77)96(7,8)83(104)26-18-14-13-15-19-27-84-97(9,10)73-59-71(134(127,128)129)36-40-78(73)105(84)47-20-16-17-23-70(107)56-67(33-41-86(112)113)91(122)100-74(37-44-89(118)119)81(109)57-68(34-42-87(114)115)92(123)101-75(38-45-90(120)121)82(110)58-69(35-43-88(116)117)93(124)102-76(55-65-29-31-66(32-30-65)64(6)103-133-50-46-98-95(126)132-52-51-130-11)80(108)25-22-49-131-60-85(111)106-48-21-24-79(106)94(125)99-63(5)53-61(2)3/h13-15,18-19,26-32,36,39-40,54,59,61,63,67-69,74-76,79H,12,16-17,20-25,33-35,37-38,41-53,55-58,60H2,1-11H3,(H10-,98,99,100,101,102,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/p+1/b103-64+/t63-,67-,68?,69-,74+,75+,76+,79+/m1/s1

InChIKeyTYXBJMKXDQRICP-KXNXGROISA-O

MW1890.24 g/mol

LogP10.32

Rot. Bonds62

About (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

(4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (PubChem CID 172980922) has the molecular formula C97H134N9O27S+ and a molecular weight of 1890.24 g/mol. Its IUPAC name is (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

Molecular Properties

Compound Name	(4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
PubChem CID	172980922
Molecular Formula	C97H134N9O27S+
Molecular Weight	1890.24 g/mol
Exact Mass	1888.91
IUPAC Name	(4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-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)CC(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](C)CC(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
InChI	InChI=1S/C97H133N9O27S/c1-12-104-77-39-28-62(4)54-72(77)96(7,8)83(104)26-18-14-13-15-19-27-84-97(9,10)73-59-71(134(127,128)129)36-40-78(73)105(84)47-20-16-17-23-70(107)56-67(33-41-86(112)113)91(122)100-74(37-44-89(118)119)81(109)57-68(34-42-87(114)115)92(123)101-75(38-45-90(120)121)82(110)58-69(35-43-88(116)117)93(124)102-76(55-65-29-31-66(32-30-65)64(6)103-133-50-46-98-95(126)132-52-51-130-11)80(108)25-22-49-131-60-85(111)106-48-21-24-79(106)94(125)99-63(5)53-61(2)3/h13-15,18-19,26-32,36,39-40,54,59,61,63,67-69,74-76,79H,12,16-17,20-25,33-35,37-38,41-53,55-58,60H2,1-11H3,(H10-,98,99,100,101,102,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/p+1/b103-64+/t63-,67-,68?,69-,74+,75+,76+,79+/m1/s1
InChIKey	TYXBJMKXDQRICP-KXNXGROISA-O
XLogP	10.32
TPSA	530.49 Å²
H-Bond Donors	11
H-Bond Acceptors	23
Rotatable Bonds	62
Heavy Atoms	134
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1890.24
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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 (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-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 (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The IUPAC name of (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (CID 172980922) is (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-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 (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The canonical SMILES for (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-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)CC(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](C)CC(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The InChIKey is TYXBJMKXDQRICP-KXNXGROISA-O. The full InChI is InChI=1S/C97H133N9O27S/c1-12-104-77-39-28-62(4)54-72(77)96(7,8)83(104)26-18-14-13-15-19-27-84-97(9,10)73-59-71(134(127,128)129)36-40-78(73)105(84)47-20-16-17-23-70(107)56-67(33-41-86(112)113)91(122)100-74(37-44-89(118)119)81(109)57-68(34-42-87(114)115)92(123)101-75(38-45-90(120)121)82(110)58-69(35-43-88(116)117)93(124)102-76(55-65-29-31-66(32-30-65)64(6)103-133-50-46-98-95(126)132-52-51-130-11)80(108)25-22-49-131-60-85(111)106-48-21-24-79(106)94(125)99-63(5)53-61(2)3/h13-15,18-19,26-32,36,39-40,54,59,61,63,67-69,74-76,79H,12,16-17,20-25,33-35,37-38,41-53,55-58,60H2,1-11H3,(H10-,98,99,100,101,102,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129)/p+1/b103-64+/t63-,67-,68?,69-,74+,75+,76+,79+/m1/s1.

What are the key properties of (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-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 (4S,7R)-4-[[(2R)-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-[[(3S,6R)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(2R)-4-methylpentan-2-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 172980922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).