16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane

C94H148N22O22 — CID 159591088

About 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane

16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane (PubChem CID 159591088) has the molecular formula C94H148N22O22 and a molecular weight of 1938.35 g/mol. Its IUPAC name is 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane.

Molecular Properties

• Compound Name: 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane
• PubChem CID: 159591088
• Molecular Formula: C94H148N22O22
• Molecular Weight: 1938.35 g/mol
• Exact Mass: 1937.11
• IUPAC Name: 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane
• SMILES: C.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CNC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)CCC(=O)NCCCC[C@@H](C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C93H144N22O22.CH4/c1-5-6-30-67(83(126)110-70-37-39-79(121)98-40-25-24-31-65(59(4)117)106-87(130)72(47-61-50-102-66-32-23-22-29-64(61)66)111-84(127)68(33-26-41-100-93(95)96)107-86(129)71(46-60-27-18-17-19-28-60)113-91(134)76-49-63(118)54-115(76)92(70)135)108-89(132)74(52-101-58(2)3)114-88(131)73(48-62-51-97-57-104-62)112-85(128)69(36-38-77(94)119)109-90(133)75(55-116)105-80(122)53-103-81(123)56-137-45-44-136-43-42-99-78(120)34-20-15-13-11-9-7-8-10-12-14-16-21-35-82(124)125;/h17-19,22-23,27-29,32,50-51,57-58,63,65,67-76,101-102,116,118H,5-16,20-21,24-26,30-31,33-49,52-56H2,1-4H3,(H2,94,119)(H,97,104)(H,98,121)(H,99,120)(H,103,123)(H,105,122)(H,106,130)(H,107,129)(H,108,132)(H,109,133)(H,110,126)(H,111,127)(H,112,128)(H,113,134)(H,114,131)(H,124,125)(H4,95,96,100);1H4/t63-,65+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76+;/m1./s1
• InChIKey: MKGAVMQOYHLEQT-UMEMHDLZSA-N
• XLogP: -0.45
• TPSA: 673.39 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.35
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

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 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane?

The IUPAC name of 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane (CID 159591088) is 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane.

What is the SMILES notation for 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane?

The canonical SMILES for 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane is C.[H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CNC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)CCC(=O)NCCCC[C@@H](C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane?

The InChIKey is MKGAVMQOYHLEQT-UMEMHDLZSA-N. The full InChI is InChI=1S/C93H144N22O22.CH4/c1-5-6-30-67(83(126)110-70-37-39-79(121)98-40-25-24-31-65(59(4)117)106-87(130)72(47-61-50-102-66-32-23-22-29-64(61)66)111-84(127)68(33-26-41-100-93(95)96)107-86(129)71(46-60-27-18-17-19-28-60)113-91(134)76-49-63(118)54-115(76)92(70)135)108-89(132)74(52-101-58(2)3)114-88(131)73(48-62-51-97-57-104-62)112-85(128)69(36-38-77(94)119)109-90(133)75(55-116)105-80(122)53-103-81(123)56-137-45-44-136-43-42-99-78(120)34-20-15-13-11-9-7-8-10-12-14-16-21-35-82(124)125;/h17-19,22-23,27-29,32,50-51,57-58,63,65,67-76,101-102,116,118H,5-16,20-21,24-26,30-31,33-49,52-56H2,1-4H3,(H2,94,119)(H,97,104)(H,98,121)(H,99,120)(H,103,123)(H,105,122)(H,106,130)(H,107,129)(H,108,132)(H,109,133)(H,110,126)(H,111,127)(H,112,128)(H,113,134)(H,114,131)(H,124,125)(H4,95,96,100);1H4/t63-,65+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76+;/m1./s1.

What are the key properties of 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane?

16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane has a molecular weight of 1938.35 g/mol, XLogP of -0.45, 57 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-(propan-2-ylamino)propan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-amino-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid;methane is sourced from PubChem (CID 159591088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).