2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C83H127N27O25 — CID 160630626

About 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 160630626) has the molecular formula C83H127N27O25 and a molecular weight of 1903.09 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 160630626
• Molecular Formula: C83H127N27O25
• Molecular Weight: 1903.09 g/mol
• Exact Mass: 1901.95
• IUPAC Name: 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC1=O.NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC1=O.NCCCC[C@@H]1NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C28H43N9O9.C28H43N9O8.C27H41N9O8/c29-10-2-1-4-17-23(42)33-18(5-3-11-32-28(30)31)24(43)37-21(14-38)27(46)36-20(13-22(40)41)26(45)35-19(25(44)34-17)12-15-6-8-16(39)9-7-15;29-11-5-4-9-17-23(41)33-18(10-6-12-32-28(30)31)24(42)37-21(15-38)27(45)36-20(14-22(39)40)26(44)35-19(25(43)34-17)13-16-7-2-1-3-8-16;28-11-5-4-9-16-22(40)32-17(10-6-12-31-27(29)30)23(41)35-19(14-37)25(43)34-18(13-20(38)39)24(42)36-21(26(44)33-16)15-7-2-1-3-8-15/h6-9,17-21,38-39H,1-5,10-14,29H2,(H,33,42)(H,34,44)(H,35,45)(H,36,46)(H,37,43)(H,40,41)(H4,30,31,32);1-3,7-8,17-21,38H,4-6,9-15,29H2,(H,33,41)(H,34,43)(H,35,44)(H,36,45)(H,37,42)(H,39,40)(H4,30,31,32);1-3,7-8,16-19,21,37H,4-6,9-14,28H2,(H,32,40)(H,33,44)(H,34,43)(H,35,41)(H,36,42)(H,38,39)(H4,29,30,31)/t2*17-,18-,19+,20-,21-;16-,17-,18-,19-,21+/m000/s1
• InChIKey: RHWMMAZRSPJGLL-CECQTHATSA-N
• XLogP: -11.22
• TPSA: 900.58 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.09
LogP ≤ 5	-11.22
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	28

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 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 160630626) is 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC1=O.NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC1=O.NCCCC[C@@H]1NC(=O)[C@@H](c2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is RHWMMAZRSPJGLL-CECQTHATSA-N. The full InChI is InChI=1S/C28H43N9O9.C28H43N9O8.C27H41N9O8/c29-10-2-1-4-17-23(42)33-18(5-3-11-32-28(30)31)24(43)37-21(14-38)27(46)36-20(13-22(40)41)26(45)35-19(25(44)34-17)12-15-6-8-16(39)9-7-15;29-11-5-4-9-17-23(41)33-18(10-6-12-32-28(30)31)24(42)37-21(15-38)27(45)36-20(14-22(39)40)26(44)35-19(25(43)34-17)13-16-7-2-1-3-8-16;28-11-5-4-9-16-22(40)32-17(10-6-12-31-27(29)30)23(41)35-19(14-37)25(43)34-18(13-20(38)39)24(42)36-21(26(44)33-16)15-7-2-1-3-8-15/h6-9,17-21,38-39H,1-5,10-14,29H2,(H,33,42)(H,34,44)(H,35,45)(H,36,46)(H,37,43)(H,40,41)(H4,30,31,32);1-3,7-8,17-21,38H,4-6,9-15,29H2,(H,33,41)(H,34,43)(H,35,44)(H,36,45)(H,37,42)(H,39,40)(H4,30,31,32);1-3,7-8,16-19,21,37H,4-6,9-14,28H2,(H,32,40)(H,33,44)(H,34,43)(H,35,41)(H,36,42)(H,38,39)(H4,29,30,31)/t2*17-,18-,19+,20-,21-;16-,17-,18-,19-,21+/m000/s1.

What are the key properties of 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1903.09 g/mol, XLogP of -11.22, 38 rotatable bonds, 31 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;2-[(2S,5R,8S,11S,14S)-8-(4-aminobutyl)-11-[3-(diaminomethylideneamino)propyl]-14-(hydroxymethyl)-3,6,9,12,15-pentaoxo-5-phenyl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 160630626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).