(3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid

C103H141N20O25S2+ — CID 59782597

About (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 59782597) has the molecular formula C103H141N20O25S2+ and a molecular weight of 2123.51 g/mol. Its IUPAC name is (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 59782597
• Molecular Formula: C103H141N20O25S2+
• Molecular Weight: 2123.51 g/mol
• Exact Mass: 2121.98
• IUPAC Name: (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(C)=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C2/N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)NC
• InChI: InChI=1S/C103H140N20O25S2/c1-10-122-82-43-41-67(149(143,144)145)52-70(82)102(5,6)84(122)34-24-35-85-103(7,8)71-53-68(150(146,147)148)42-44-83(71)123(85)47-23-13-18-36-86(128)107-45-22-21-32-73(91(133)106-9)113-98(140)80(58-124)120-96(138)78(51-65-55-110-72-31-20-19-30-69(65)72)117-93(135)75(48-60(2)3)115-94(136)76(50-63-37-39-66(127)40-38-63)116-92(134)74(33-25-46-108-101(104)105)114-99(141)81(59-125)119-95(137)77(49-62-26-14-11-15-27-62)118-100(142)90(64-28-16-12-17-29-64)121-97(139)79(54-89(131)132)112-88(130)57-111-87(129)56-109-61(4)126/h11,14-15,19-20,24,26-27,30-31,34-35,37-44,52-53,55,60,64,73-81,90,110,124-125H,10,12-13,16-18,21-23,25,28-29,32-33,36,45-51,54,56-59H2,1-9H3,(H21-,104,105,106,107,108,109,111,112,113,114,115,116,117,118,119,120,121,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148)/p+1/t73-,74+,75-,76-,77-,78-,79-,80-,81+,90-/m0/s1
• InChIKey: PGCOKAGDHSYESI-WKHDHIRBSA-O
• XLogP: 1.77
• TPSA: 698.07 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2123.51
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	24

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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid (CID 59782597) is (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)NCCC[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(C)=O)C1CCCCC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCNC(=O)CCCCC[N+]1=C(/C=C/C=C2/N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)C(=O)NC.

What is the InChIKey of (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is PGCOKAGDHSYESI-WKHDHIRBSA-O. The full InChI is InChI=1S/C103H140N20O25S2/c1-10-122-82-43-41-67(149(143,144)145)52-70(82)102(5,6)84(122)34-24-35-85-103(7,8)71-53-68(150(146,147)148)42-44-83(71)123(85)47-23-13-18-36-86(128)107-45-22-21-32-73(91(133)106-9)113-98(140)80(58-124)120-96(138)78(51-65-55-110-72-31-20-19-30-69(65)72)117-93(135)75(48-60(2)3)115-94(136)76(50-63-37-39-66(127)40-38-63)116-92(134)74(33-25-46-108-101(104)105)114-99(141)81(59-125)119-95(137)77(49-62-26-14-11-15-27-62)118-100(142)90(64-28-16-12-17-29-64)121-97(139)79(54-89(131)132)112-88(130)57-111-87(129)56-109-61(4)126/h11,14-15,19-20,24,26-27,30-31,34-35,37-44,52-53,55,60,64,73-81,90,110,124-125H,10,12-13,16-18,21-23,25,28-29,32-33,36,45-51,54,56-59H2,1-9H3,(H21-,104,105,106,107,108,109,111,112,113,114,115,116,117,118,119,120,121,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148)/p+1/t73-,74+,75-,76-,77-,78-,79-,80-,81+,90-/m0/s1.

What are the key properties of (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 2123.51 g/mol, XLogP of 1.77, 57 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-[[(1S)-2-[[(2S)-1-[[(2R)-1-[[(2R)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-[6-[2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]-1-(methylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59782597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).