(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide

C61H86N18O15 — CID 25090579

About (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide

(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide (PubChem CID 25090579) has the molecular formula C61H86N18O15 and a molecular weight of 1311.47 g/mol. Its IUPAC name is (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide.

Molecular Properties

• Compound Name: (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
• PubChem CID: 25090579
• Molecular Formula: C61H86N18O15
• Molecular Weight: 1311.47 g/mol
• Exact Mass: 1310.65
• IUPAC Name: (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
• SMILES: CCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CCC(=O)ONCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC(O)CN2C1=O
• InChI: InChI=1S/C61H86N18O15/c1-3-4-16-42(72-50(83)30-68-53(86)47(26-37-29-65-33-69-37)77-58(91)48(32-80)71-34(2)81)54(87)75-44-20-21-51(84)94-70-23-11-10-18-41(52(62)85)73-57(90)46(25-36-28-67-40-17-9-8-15-39(36)40)76-55(88)43(19-12-22-66-61(63)64)74-56(89)45(24-35-13-6-5-7-14-35)78-59(92)49-27-38(82)31-79(49)60(44)93/h5-9,13-15,17,28-29,33,38,41-49,67,70,80,82H,3-4,10-12,16,18-27,30-32H2,1-2H3,(H2,62,85)(H,65,69)(H,68,86)(H,71,81)(H,72,83)(H,73,90)(H,74,89)(H,75,87)(H,76,88)(H,77,91)(H,78,92)(H4,63,64,66)/t38?,41-,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1
• InChIKey: CSFPYIWYEQFAGS-LXUGIRJSSA-N
• XLogP: -4.37
• TPSA: 512.96 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.47
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

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,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The IUPAC name of (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide (CID 25090579) is (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide.

What is the SMILES notation for (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The canonical SMILES for (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide is CCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@H]1CCC(=O)ONCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CC(O)CN2C1=O.

What is the InChIKey of (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

The InChIKey is CSFPYIWYEQFAGS-LXUGIRJSSA-N. The full InChI is InChI=1S/C61H86N18O15/c1-3-4-16-42(72-50(83)30-68-53(86)47(26-37-29-65-33-69-37)77-58(91)48(32-80)71-34(2)81)54(87)75-44-20-21-51(84)94-70-23-11-10-18-41(52(62)85)73-57(90)46(25-36-28-67-40-17-9-8-15-39(36)40)76-55(88)43(19-12-22-66-61(63)64)74-56(89)45(24-35-13-6-5-7-14-35)78-59(92)49-27-38(82)31-79(49)60(44)93/h5-9,13-15,17,28-29,33,38,41-49,67,70,80,82H,3-4,10-12,16,18-27,30-32H2,1-2H3,(H2,62,85)(H,65,69)(H,68,86)(H,71,81)(H,72,83)(H,73,90)(H,74,89)(H,75,87)(H,76,88)(H,77,91)(H,78,92)(H4,63,64,66)/t38?,41-,42-,43-,44-,45+,46-,47-,48-,49-/m0/s1.

What are the key properties of (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide?

(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide has a molecular weight of 1311.47 g/mol, XLogP of -4.37, 24 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide is sourced from PubChem (CID 25090579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).