2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid

C64H105N21O21S3 — CID 171419300

About 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid

2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid (PubChem CID 171419300) has the molecular formula C64H105N21O21S3 and a molecular weight of 1600.87 g/mol. Its IUPAC name is 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid
• PubChem CID: 171419300
• Molecular Formula: C64H105N21O21S3
• Molecular Weight: 1600.87 g/mol
• Exact Mass: 1599.70
• IUPAC Name: 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid
• SMILES: CC(=O)N[C@@H](CS)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C(=O)CNC(=O)C(CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C64H105N21O21S3/c1-31(2)20-37(81-62(105)45-15-11-19-85(45)63(106)41(28-107)75-34(6)86)56(99)72-26-46(87)76-38(21-32(3)4)57(100)74-33(5)53(96)70-24-48(89)78-43-30-109-108-29-42(52(66)95)83-59(102)40(23-51(93)94)82-61(104)44-14-10-18-84(44)49(90)27-73-55(98)35(12-7-8-16-65)79-58(101)39(22-50(91)92)77-47(88)25-71-54(97)36(80-60(43)103)13-9-17-69-64(67)68/h31-33,35-45,107H,7-30,65H2,1-6H3,(H2,66,95)(H,70,96)(H,71,97)(H,72,99)(H,73,98)(H,74,100)(H,75,86)(H,76,87)(H,77,88)(H,78,89)(H,79,101)(H,80,103)(H,81,105)(H,82,104)(H,83,102)(H,91,92)(H,93,94)(H4,67,68,69)/t33-,35?,36-,37-,38-,39-,40?,41-,42-,43-,44?,45?/m0/s1
• InChIKey: CPYQQBRZLNSWNW-PSDWTIRNSA-N
• XLogP: -8.64
• TPSA: 656.13 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.87
LogP ≤ 5	-8.64
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid?

The IUPAC name of 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid (CID 171419300) is 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid.

What is the SMILES notation for 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid?

The canonical SMILES for 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid is CC(=O)N[C@@H](CS)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C(=O)CNC(=O)C(CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid?

The InChIKey is CPYQQBRZLNSWNW-PSDWTIRNSA-N. The full InChI is InChI=1S/C64H105N21O21S3/c1-31(2)20-37(81-62(105)45-15-11-19-85(45)63(106)41(28-107)75-34(6)86)56(99)72-26-46(87)76-38(21-32(3)4)57(100)74-33(5)53(96)70-24-48(89)78-43-30-109-108-29-42(52(66)95)83-59(102)40(23-51(93)94)82-61(104)44-14-10-18-84(44)49(90)27-73-55(98)35(12-7-8-16-65)79-58(101)39(22-50(91)92)77-47(88)25-71-54(97)36(80-60(43)103)13-9-17-69-64(67)68/h31-33,35-45,107H,7-30,65H2,1-6H3,(H2,66,95)(H,70,96)(H,71,97)(H,72,99)(H,73,98)(H,74,100)(H,75,86)(H,76,87)(H,77,88)(H,78,89)(H,79,101)(H,80,103)(H,81,105)(H,82,104)(H,83,102)(H,91,92)(H,93,94)(H4,67,68,69)/t33-,35?,36-,37-,38-,39-,40?,41-,42-,43-,44?,45?/m0/s1.

What are the key properties of 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid?

2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid has a molecular weight of 1600.87 g/mol, XLogP of -8.64, 32 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S,15S,18R,23R)-18-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[1-[(2R)-2-acetamido-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid is sourced from PubChem (CID 171419300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).