2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid

C66H102FN23O16S — CID 166625817

About 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid

2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid (PubChem CID 166625817) has the molecular formula C66H102FN23O16S and a molecular weight of 1524.75 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid
• PubChem CID: 166625817
• Molecular Formula: C66H102FN23O16S
• Molecular Weight: 1524.75 g/mol
• Exact Mass: 1523.76
• IUPAC Name: 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(F)c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C66H102FN23O16S/c1-35(2)26-43-58(101)84-41(16-9-23-77-65(72)73)57(100)88-45(28-36-12-4-3-5-13-36)60(103)86-42(17-10-24-78-66(74)75)63(106)90-25-11-18-48(90)62(105)85-40(14-6-7-21-68)56(99)89-46(30-53(95)96)61(104)83-39(15-8-22-76-64(70)71)55(98)80-31-50(92)79-32-51(93)82-47(54(69)97)33-107-34-52(94)81-44(59(102)87-43)29-37-19-20-49(91)38(67)27-37/h3-5,12-13,19-20,27,35,39-48,91H,6-11,14-18,21-26,28-34,68H2,1-2H3,(H2,69,97)(H,79,92)(H,80,98)(H,81,94)(H,82,93)(H,83,104)(H,84,101)(H,85,105)(H,86,103)(H,87,102)(H,88,100)(H,89,99)(H,95,96)(H4,70,71,76)(H4,72,73,77)(H4,74,75,78)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: LTMHQLLUBMJSSK-BHEJXMHWSA-N
• XLogP: -7.05
• TPSA: 660.25 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.75
LogP ≤ 5	-7.05
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	20

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-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid (CID 166625817) is 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(F)c2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid?

The InChIKey is LTMHQLLUBMJSSK-BHEJXMHWSA-N. The full InChI is InChI=1S/C66H102FN23O16S/c1-35(2)26-43-58(101)84-41(16-9-23-77-65(72)73)57(100)88-45(28-36-12-4-3-5-13-36)60(103)86-42(17-10-24-78-66(74)75)63(106)90-25-11-18-48(90)62(105)85-40(14-6-7-21-68)56(99)89-46(30-53(95)96)61(104)83-39(15-8-22-76-64(70)71)55(98)80-31-50(92)79-32-51(93)82-47(54(69)97)33-107-34-52(94)81-44(59(102)87-43)29-37-19-20-49(91)38(67)27-37/h3-5,12-13,19-20,27,35,39-48,91H,6-11,14-18,21-26,28-34,68H2,1-2H3,(H2,69,97)(H,79,92)(H,80,98)(H,81,94)(H,82,93)(H,83,104)(H,84,101)(H,85,105)(H,86,103)(H,87,102)(H,88,100)(H,89,99)(H,95,96)(H4,70,71,76)(H4,72,73,77)(H4,74,75,78)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid?

2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid has a molecular weight of 1524.75 g/mol, XLogP of -7.05, 25 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-6-benzyl-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(3-fluoro-4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-2,5,8,11,14,17,23,26,29,32,35,38-dodecaoxo-19-thia-1,4,7,10,13,16,22,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontan-33-yl]acetic acid is sourced from PubChem (CID 166625817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).