(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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

C65H90N16O17 — CID 25087435

About (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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 25087435) has the molecular formula C65H90N16O17 and a molecular weight of 1367.53 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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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: 25087435
• Molecular Formula: C65H90N16O17
• Molecular Weight: 1367.53 g/mol
• Exact Mass: 1366.67
• IUPAC Name: (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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/C65H90N16O17/c1-3-4-16-45(75-62(95)52(35-83)80-59(92)48(29-38-20-22-40(85)23-21-38)77-61(94)51(34-82)72-36(2)84)56(89)76-47-24-25-54(87)98-71-27-11-10-18-44(55(66)88)73-60(93)50(30-39-32-70-43-17-9-8-15-42(39)43)78-57(90)46(19-12-26-69-65(67)68)74-58(91)49(28-37-13-6-5-7-14-37)79-63(96)53-31-41(86)33-81(53)64(47)97/h5-9,13-15,17,20-23,32,41,44-53,70-71,82-83,85-86H,3-4,10-12,16,18-19,24-31,33-35H2,1-2H3,(H2,66,88)(H,72,84)(H,73,93)(H,74,91)(H,75,95)(H,76,89)(H,77,94)(H,78,90)(H,79,96)(H,80,92)(H4,67,68,69)/t41?,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1
• InChIKey: PZKBXELVWLQBOU-PXWPTEPCSA-N
• XLogP: -4.03
• TPSA: 524.74 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.53
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	18
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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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 25087435) is (3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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 PZKBXELVWLQBOU-PXWPTEPCSA-N. The full InChI is InChI=1S/C65H90N16O17/c1-3-4-16-45(75-62(95)52(35-83)80-59(92)48(29-38-20-22-40(85)23-21-38)77-61(94)51(34-82)72-36(2)84)56(89)76-47-24-25-54(87)98-71-27-11-10-18-44(55(66)88)73-60(93)50(30-39-32-70-43-17-9-8-15-42(39)43)78-57(90)46(19-12-26-69-65(67)68)74-58(91)49(28-37-13-6-5-7-14-37)79-63(96)53-31-41(86)33-81(53)64(47)97/h5-9,13-15,17,20-23,32,41,44-53,70-71,82-83,85-86H,3-4,10-12,16,18-19,24-31,33-35H2,1-2H3,(H2,66,88)(H,72,84)(H,73,93)(H,74,91)(H,75,95)(H,76,89)(H,77,94)(H,78,90)(H,79,96)(H,80,92)(H4,67,68,69)/t41?,44-,45-,46-,47-,48-,49+,50-,51-,52-,53-/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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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 1367.53 g/mol, XLogP of -4.03, 25 rotatable bonds, 18 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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]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 25087435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).