2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate

C68H104InN21O23 — CID 58635060

About 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate

2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate (PubChem CID 58635060) has the molecular formula C68H104InN21O23 and a molecular weight of 1698.52 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate
• PubChem CID: 58635060
• Molecular Formula: C68H104InN21O23
• Molecular Weight: 1698.52 g/mol
• Exact Mass: 1697.67
• IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CN2CCN3CCN(CC(=O)NCCCC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(N)N)NC4=O)CC(=O)O[In](OC(=O)C2)OC(O)C3)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O
• InChI: InChI=1S/C68H104N21O22.In.H2O/c69-67(70)75-23-11-19-42-59(104)77-33-50(90)79-48(31-54(94)95)65(110)85-46(29-40-13-3-1-4-14-40)63(108)83-44(61(106)81-42)17-7-9-21-73-52(92)35-88(38-57(100)101)27-25-87(37-56(98)99)26-28-89(39-58(102)103)36-53(93)74-22-10-8-18-45-62(107)82-43(20-12-24-76-68(71)72)60(105)78-34-51(91)80-49(32-55(96)97)66(111)86-47(64(109)84-45)30-41-15-5-2-6-16-41;;/h1-6,13-16,42-49,56,67,75,98H,7-12,17-39,69-70H2,(H,73,92)(H,74,93)(H,77,104)(H,78,105)(H,79,90)(H,80,91)(H,81,106)(H,82,107)(H,83,108)(H,84,109)(H,85,110)(H,86,111)(H,94,95)(H,96,97)(H,100,101)(H,102,103)(H4,71,72,76);;1H2/q-1;+3;/p-2/t42-,43-,44-,45-,46+,47+,48-,49-,56?;;/m0../s1
• InChIKey: WUIXIDJQFQBFFF-TXOWRACBSA-L
• XLogP: -10.73
• TPSA: 675.55 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1698.52
LogP ≤ 5	-10.73
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate?

The IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate (CID 58635060) is 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate?

The canonical SMILES for 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate is NC(N)=NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CN2CCN3CCN(CC(=O)NCCCC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(N)N)NC4=O)CC(=O)O[In](OC(=O)C2)OC(O)C3)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate?

The InChIKey is WUIXIDJQFQBFFF-TXOWRACBSA-L. The full InChI is InChI=1S/C68H104N21O22.In.H2O/c69-67(70)75-23-11-19-42-59(104)77-33-50(90)79-48(31-54(94)95)65(110)85-46(29-40-13-3-1-4-14-40)63(108)83-44(61(106)81-42)17-7-9-21-73-52(92)35-88(38-57(100)101)27-25-87(37-56(98)99)26-28-89(39-58(102)103)36-53(93)74-22-10-8-18-45-62(107)82-43(20-12-24-76-68(71)72)60(105)78-34-51(91)80-49(32-55(96)97)66(111)86-47(64(109)84-45)30-41-15-5-2-6-16-41;;/h1-6,13-16,42-49,56,67,75,98H,7-12,17-39,69-70H2,(H,73,92)(H,74,93)(H,77,104)(H,78,105)(H,79,90)(H,80,91)(H,81,106)(H,82,107)(H,83,108)(H,84,109)(H,85,110)(H,86,111)(H,94,95)(H,96,97)(H,100,101)(H,102,103)(H4,71,72,76);;1H2/q-1;+3;/p-2/t42-,43-,44-,45-,46+,47+,48-,49-,56?;;/m0../s1.

What are the key properties of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate?

2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate has a molecular weight of 1698.52 g/mol, XLogP of -10.73, 31 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[[2-[11-[2-[4-[(2S,5S,11S,14R)-14-benzyl-11-(carboxymethyl)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-2-oxoethyl]-16-hydroxy-3,13-dioxo-2,14,15-trioxa-5,8,11-triaza-1-indabicyclo[6.6.3]heptadecan-5-yl]acetyl]amino]butyl]-11-[3-(diaminomethylamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;hydrate is sourced from PubChem (CID 58635060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).