tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate

C117H155N24O20+ — CID 25194771

About tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate (PubChem CID 25194771) has the molecular formula C117H155N24O20+ and a molecular weight of 2217.67 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
• PubChem CID: 25194771
• Molecular Formula: C117H155N24O20+
• Molecular Weight: 2217.67 g/mol
• Exact Mass: 2216.18
• IUPAC Name: tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
• SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNOC(=O)CCCN(C)c1ccc(/N=N/c2ccc4nc5ccc(N(CC)CC)cc5[n+](-c5ccccc5)c4c2)cc1)C(N)=O)[C@@H](C)OC(C)(C)C)[C@@H]3C
• InChI: InChI=1S/C117H154N24O20/c1-20-74-64(5)84-58-86-66(7)76(105(127-86)77-57-95(142)103-67(8)87(128-106(77)103)60-89-75(21-2)65(6)85(126-89)59-88(74)125-84)42-50-99(146)135-104(68(9)159-116(13,14)15)114(157)134-91(63-158-115(10,11)12)108(151)122-62-100(147)140-54-29-34-92(140)113(156)133-90(61-98(120)145)112(155)132-82(46-49-97(119)144)110(153)131-83(47-51-101(148)160-117(16,17)18)111(154)130-81(45-48-96(118)143)109(152)129-80(107(121)150)33-27-28-52-123-161-102(149)35-30-53-138(19)71-39-36-69(37-40-71)136-137-70-38-43-78-93(55-70)141(72-31-25-24-26-32-72)94-56-73(139(22-3)23-4)41-44-79(94)124-78/h20,24-26,31-32,36-41,43-44,55-56,58-60,66,68,76,80-83,90-92,104,123H,1,21-23,27-30,33-35,42,45-54,57,61-63H2,2-19H3,(H17,118,119,120,121,122,124,129,130,131,132,133,134,135,136,143,144,145,146,150,151,152,153,154,155,156,157)/p+1/b84-58-,85-59-,86-58-,87-60-,88-59-,89-60-,105-77-/t66-,68+,76-,80-,81-,82-,83-,90-,91-,92-,104-/m0/s1
• InChIKey: WLGCYQCBAFOVOC-KZXYQEGRSA-O
• XLogP: 10.23
• TPSA: 630.96 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 54
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2217.67
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate (CID 25194771) is tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate is C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N[C@H](C(=O)N[C@@H](COC(C)(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNOC(=O)CCCN(C)c1ccc(/N=N/c2ccc4nc5ccc(N(CC)CC)cc5[n+](-c5ccccc5)c4c2)cc1)C(N)=O)[C@@H](C)OC(C)(C)C)[C@@H]3C.

What is the InChIKey of tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?

The InChIKey is WLGCYQCBAFOVOC-KZXYQEGRSA-O. The full InChI is InChI=1S/C117H154N24O20/c1-20-74-64(5)84-58-86-66(7)76(105(127-86)77-57-95(142)103-67(8)87(128-106(77)103)60-89-75(21-2)65(6)85(126-89)59-88(74)125-84)42-50-99(146)135-104(68(9)159-116(13,14)15)114(157)134-91(63-158-115(10,11)12)108(151)122-62-100(147)140-54-29-34-92(140)113(156)133-90(61-98(120)145)112(155)132-82(46-49-97(119)144)110(153)131-83(47-51-101(148)160-117(16,17)18)111(154)130-81(45-48-96(118)143)109(152)129-80(107(121)150)33-27-28-52-123-161-102(149)35-30-53-138(19)71-39-36-69(37-40-71)136-137-70-38-43-78-93(55-70)141(72-31-25-24-26-32-72)94-56-73(139(22-3)23-4)41-44-79(94)124-78/h20,24-26,31-32,36-41,43-44,55-56,58-60,66,68,76,80-83,90-92,104,123H,1,21-23,27-30,33-35,42,45-54,57,61-63H2,2-19H3,(H17,118,119,120,121,122,124,129,130,131,132,133,134,135,136,143,144,145,146,150,151,152,153,154,155,156,157)/p+1/b84-58-,85-59-,86-58-,87-60-,88-59-,89-60-,105-77-/t66-,68+,76-,80-,81-,82-,83-,90-,91-,92-,104-/m0/s1.

What are the key properties of tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate?

tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate has a molecular weight of 2217.67 g/mol, XLogP of 10.23, 54 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[[(2S)-5-amino-1-[[(2S)-1-amino-6-[4-[4-[[8-(diethylamino)-10-phenylphenazin-10-ium-2-yl]diazenyl]-N-methylanilino]butanoyloxyamino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[3-[(21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoylamino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate is sourced from PubChem (CID 25194771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).