(Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid

C110H157FN24O27S — CID 159161033

About (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid

(Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid (PubChem CID 159161033) has the molecular formula C110H157FN24O27S and a molecular weight of 2298.67 g/mol. Its IUPAC name is (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid.

Molecular Properties

• Compound Name: (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid
• PubChem CID: 159161033
• Molecular Formula: C110H157FN24O27S
• Molecular Weight: 2298.67 g/mol
• Exact Mass: 2297.14
• IUPAC Name: (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid
• SMILES: [H]/N=N/C(=C\NCCOCCOCCOCCOc1cccnc1F)C[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)O
• InChI: InChI=1S/C110H157FN24O27S/c1-11-13-24-86-103(150)123-77(45-63(3)4)101(148)128-84(99(146)119-57-93(140)121-82(110(157)158)51-70(129-115)56-116-36-38-159-39-40-160-41-42-161-43-44-162-91-28-19-35-117-96(91)111)61-163-62-94(141)120-79(47-66-29-31-71(136)32-30-66)105(152)130(8)65(7)97(144)124-81(53-92(114)139)107(154)134-37-20-27-87(134)104(151)127-83(54-113)102(149)125-78(46-64(5)6)108(155)135-59-72(137)52-89(135)90(138)50-67(48-68-55-118-75-23-17-15-21-73(68)75)98(145)122-76(33-34-112)100(147)126-80(106(153)132(10)88(25-14-12-2)109(156)131(86)9)49-69-58-133(60-95(142)143)85-26-18-16-22-74(69)85/h15-19,21-23,26,28-32,35,55-56,58,63-65,67,72,76-84,86-89,115-116,118,136-137H,11-14,20,24-25,27,33-34,36-54,57,59-62,112-113H2,1-10H3,(H2,114,139)(H,119,146)(H,120,141)(H,121,140)(H,122,145)(H,123,150)(H,124,144)(H,125,149)(H,126,147)(H,127,151)(H,128,148)(H,142,143)(H,157,158)/b70-56-,129-115+/t65-,67+,72+,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-,87-,88-,89-/m0/s1
• InChIKey: KKMHFWWTABQDCD-QJFWLCQVSA-N
• XLogP: 0.45
• TPSA: 738.58 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.67
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid?

The IUPAC name of (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid (CID 159161033) is (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid.

What is the SMILES notation for (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid?

The canonical SMILES for (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid is [H]/N=N/C(=C\NCCOCCOCCOCCOc1cccnc1F)C[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)O.

What is the InChIKey of (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid?

The InChIKey is KKMHFWWTABQDCD-QJFWLCQVSA-N. The full InChI is InChI=1S/C110H157FN24O27S/c1-11-13-24-86-103(150)123-77(45-63(3)4)101(148)128-84(99(146)119-57-93(140)121-82(110(157)158)51-70(129-115)56-116-36-38-159-39-40-160-41-42-161-43-44-162-91-28-19-35-117-96(91)111)61-163-62-94(141)120-79(47-66-29-31-71(136)32-30-66)105(152)130(8)65(7)97(144)124-81(53-92(114)139)107(154)134-37-20-27-87(134)104(151)127-83(54-113)102(149)125-78(46-64(5)6)108(155)135-59-72(137)52-89(135)90(138)50-67(48-68-55-118-75-23-17-15-21-73(68)75)98(145)122-76(33-34-112)100(147)126-80(106(153)132(10)88(25-14-12-2)109(156)131(86)9)49-69-58-133(60-95(142)143)85-26-18-16-22-74(69)85/h15-19,21-23,26,28-32,35,55-56,58,63-65,67,72,76-84,86-89,115-116,118,136-137H,11-14,20,24-25,27,33-34,36-54,57,59-62,112-113H2,1-10H3,(H2,114,139)(H,119,146)(H,120,141)(H,121,140)(H,122,145)(H,123,150)(H,124,144)(H,125,149)(H,126,147)(H,127,151)(H,128,148)(H,142,143)(H,157,158)/b70-56-,129-115+/t65-,67+,72+,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-,87-,88-,89-/m0/s1.

What are the key properties of (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid?

(Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid has a molecular weight of 2298.67 g/mol, XLogP of 0.45, 45 rotatable bonds, 20 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2S)-2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-diazenyl-5-[2-[2-[2-[2-[(2-fluoro-3-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethylamino]pent-4-enoic acid is sourced from PubChem (CID 159161033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).