(3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide

C80H124N18O16 — CID 89195672

About (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide

(3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide (PubChem CID 89195672) has the molecular formula C80H124N18O16 and a molecular weight of 1593.98 g/mol. Its IUPAC name is (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide.

Molecular Properties

• Compound Name: (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
• PubChem CID: 89195672
• Molecular Formula: C80H124N18O16
• Molecular Weight: 1593.98 g/mol
• Exact Mass: 1592.94
• IUPAC Name: (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)CNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C80H124N18O16/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-33-69(102)86-38-39-113-40-41-114-51-70(103)90-66(44-55-47-85-52-89-55)76(109)97-67(50-99)77(110)93-61(29-6-4-2)72(105)94-63-35-34-56(100)48-84-36-24-23-31-60(71(81)104)91-75(108)65(43-54-46-88-59-30-22-21-28-58(54)59)95-73(106)62(32-25-37-87-80(82)83)92-74(107)64(42-53-26-18-17-19-27-53)96-78(111)68-45-57(101)49-98(68)79(63)112/h17-19,21-22,26-28,30,46-47,52,57,60-68,84,88,99,101H,3-16,20,23-25,29,31-45,48-51H2,1-2H3,(H2,81,104)(H,85,89)(H,86,102)(H,90,103)(H,91,108)(H,92,107)(H,93,110)(H,94,105)(H,95,106)(H,96,111)(H,97,109)(H4,82,83,87)/t57-,60+,61+,62+,63+,64?,65+,66+,67+,68+/m1/s1
• InChIKey: IVHDBQHRPHHVSB-AJRBXNJBSA-N
• XLogP: 1.23
• TPSA: 522.19 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 44
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.98
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The IUPAC name of (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide (CID 89195672) is (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide.

What is the SMILES notation for (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The canonical SMILES for (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide is CCCCCCCCCCCCCCCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@H]1CCC(=O)CNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The InChIKey is IVHDBQHRPHHVSB-AJRBXNJBSA-N. The full InChI is InChI=1S/C80H124N18O16/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-33-69(102)86-38-39-113-40-41-114-51-70(103)90-66(44-55-47-85-52-89-55)76(109)97-67(50-99)77(110)93-61(29-6-4-2)72(105)94-63-35-34-56(100)48-84-36-24-23-31-60(71(81)104)91-75(108)65(43-54-46-88-59-30-22-21-28-58(54)59)95-73(106)62(32-25-37-87-80(82)83)92-74(107)64(42-53-26-18-17-19-27-53)96-78(111)68-45-57(101)49-98(68)79(63)112/h17-19,21-22,26-28,30,46-47,52,57,60-68,84,88,99,101H,3-16,20,23-25,29,31-45,48-51H2,1-2H3,(H2,81,104)(H,85,89)(H,86,102)(H,90,103)(H,91,108)(H,92,107)(H,93,110)(H,94,105)(H,95,106)(H,96,111)(H,97,109)(H4,82,83,87)/t57-,60+,61+,62+,63+,64?,65+,66+,67+,68+/m1/s1.

What are the key properties of (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

(3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide has a molecular weight of 1593.98 g/mol, XLogP of 1.23, 44 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13S,16S,19S,25S,27R)-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-(hexadecanoylamino)ethoxy]ethoxy]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide is sourced from PubChem (CID 89195672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).