2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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

C67H105N23O16S — CID 166634886

About 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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 166634886) has the molecular formula C67H105N23O16S and a molecular weight of 1520.79 g/mol. Its IUPAC name is 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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: 166634886
• Molecular Formula: C67H105N23O16S
• Molecular Weight: 1520.79 g/mol
• Exact Mass: 1519.78
• IUPAC Name: 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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: Cc1ccccc1C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)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)NC1=O
• InChI: InChI=1S/C67H105N23O16S/c1-36(2)28-45-59(101)84-43(16-9-25-77-66(72)73)58(100)88-47(30-39-13-5-4-12-37(39)3)61(103)86-44(17-10-26-78-67(74)75)64(106)90-27-11-18-50(90)63(105)85-42(14-6-7-23-68)57(99)89-48(31-54(95)96)62(104)83-41(15-8-24-76-65(70)71)56(98)80-32-51(92)79-33-52(93)82-49(55(69)97)34-107-35-53(94)81-46(60(102)87-45)29-38-19-21-40(91)22-20-38/h4-5,12-13,19-22,36,41-50,91H,6-11,14-18,23-35,68H2,1-3H3,(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)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: ITZTUWADDZCIAR-SARDKLJWSA-N
• XLogP: -6.88
• 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	1520.79
LogP ≤ 5	-6.88
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)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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 166634886) is 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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 Cc1ccccc1C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)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)NC1=O.

What is the InChIKey of 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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 ITZTUWADDZCIAR-SARDKLJWSA-N. The full InChI is InChI=1S/C67H105N23O16S/c1-36(2)28-45-59(101)84-43(16-9-25-77-66(72)73)58(100)88-47(30-39-13-5-4-12-37(39)3)61(103)86-44(17-10-26-78-67(74)75)64(106)90-27-11-18-50(90)63(105)85-42(14-6-7-23-68)57(99)89-48(31-54(95)96)62(104)83-41(15-8-24-76-65(70)71)56(98)80-32-51(92)79-33-52(93)82-49(55(69)97)34-107-35-53(94)81-46(60(102)87-45)29-38-19-21-40(91)22-20-38/h4-5,12-13,19-22,36,41-50,91H,6-11,14-18,23-35,68H2,1-3H3,(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)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1.

What are the key properties of 2-[(3S,6S,9S,12S,15S,21R,30S,33S,36S,39S)-36-(4-aminobutyl)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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 1520.79 g/mol, XLogP of -6.88, 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)-21-carbamoyl-3,9,30-tris[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-6-[(2-methylphenyl)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 166634886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).