(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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

C64H97N19O16 — CID 11286366

About (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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 11286366) has the molecular formula C64H97N19O16 and a molecular weight of 1388.60 g/mol. Its IUPAC name is (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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: 11286366
• Molecular Formula: C64H97N19O16
• Molecular Weight: 1388.60 g/mol
• Exact Mass: 1387.74
• IUPAC Name: (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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)[C@@H](NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CO)NC(C)=O)C(C)O)C(=O)N[C@H]1CCC(=O)ONCCCCC(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/C64H97N19O16/c1-4-5-19-43(78-61(97)52(35(2)85)82-56(92)44(22-11-13-26-70-63(66)67)77-59(95)49(34-84)74-36(3)86)54(90)79-46-24-25-51(88)99-73-28-14-12-21-42(53(65)89)75-58(94)48(30-38-32-72-41-20-10-9-18-40(38)41)80-55(91)45(23-15-27-71-64(68)69)76-57(93)47(29-37-16-7-6-8-17-37)81-60(96)50-31-39(87)33-83(50)62(46)98/h6-10,16-18,20,32,35,39,42-50,52,72-73,84-85,87H,4-5,11-15,19,21-31,33-34H2,1-3H3,(H2,65,89)(H,74,86)(H,75,94)(H,76,93)(H,77,95)(H,78,97)(H,79,90)(H,80,91)(H,81,96)(H,82,92)(H4,66,67,70)(H4,68,69,71)/t35?,39?,42?,43-,44-,45-,46-,47+,48-,49-,50-,52-/m0/s1
• InChIKey: TZRZAFMBZGZKNB-ZJYDNYBOSA-N
• XLogP: -5.14
• TPSA: 568.91 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.60
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	19
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,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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 11286366) is (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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)[C@@H](NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CO)NC(C)=O)C(C)O)C(=O)N[C@H]1CCC(=O)ONCCCCC(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-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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 TZRZAFMBZGZKNB-ZJYDNYBOSA-N. The full InChI is InChI=1S/C64H97N19O16/c1-4-5-19-43(78-61(97)52(35(2)85)82-56(92)44(22-11-13-26-70-63(66)67)77-59(95)49(34-84)74-36(3)86)54(90)79-46-24-25-51(88)99-73-28-14-12-21-42(53(65)89)75-58(94)48(30-38-32-72-41-20-10-9-18-40(38)41)80-55(91)45(23-15-27-71-64(68)69)76-57(93)47(29-37-16-7-6-8-17-37)81-60(96)50-31-39(87)33-83(50)62(46)98/h6-10,16-18,20,32,35,39,42-50,52,72-73,84-85,87H,4-5,11-15,19,21-31,33-34H2,1-3H3,(H2,65,89)(H,74,86)(H,75,94)(H,76,93)(H,77,95)(H,78,97)(H,79,90)(H,80,91)(H,81,96)(H,82,92)(H4,66,67,70)(H4,68,69,71)/t35?,39?,42?,43-,44-,45-,46-,47+,48-,49-,50-,52-/m0/s1.

What are the key properties of (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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 1388.60 g/mol, XLogP of -5.14, 28 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]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 11286366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).