2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C57H89N15O22S3 — CID 59782611

About 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 59782611) has the molecular formula C57H89N15O22S3 and a molecular weight of 1432.62 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 59782611
• Molecular Formula: C57H89N15O22S3
• Molecular Weight: 1432.62 g/mol
• Exact Mass: 1431.55
• IUPAC Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)NOCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
• InChI: InChI=1S/C57H89N15O22S3/c1-57(2,3)94-56(88)72-93-29-45(76)60-14-8-7-12-36-50(82)70-40-31-96-97-32-41(71-52(84)38(25-47(78)79)66-43(74)26-64-48(80)35(67-53(40)85)13-9-15-63-55(59)87)54(86)68-37(24-34-10-5-4-6-11-34)51(83)69-39(30-95-33-46(77)65-36)49(81)62-17-19-90-21-23-91-22-20-89-18-16-61-44(75)28-92-27-42(58)73/h4-6,10-11,35-41H,7-9,12-33H2,1-3H3,(H2,58,73)(H,60,76)(H,61,75)(H,62,81)(H,64,80)(H,65,77)(H,66,74)(H,67,85)(H,68,86)(H,69,83)(H,70,82)(H,71,84)(H,72,88)(H,78,79)(H3,59,63,87)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: QBLPWKCDWGWPKL-IFLLZMBLSA-N
• XLogP: -5.67
• TPSA: 540.09 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.62
LogP ≤ 5	-5.67
H-Bond Donors ≤ 5	16
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 59782611) is 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is CC(C)(C)OC(=O)NOCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is QBLPWKCDWGWPKL-IFLLZMBLSA-N. The full InChI is InChI=1S/C57H89N15O22S3/c1-57(2,3)94-56(88)72-93-29-45(76)60-14-8-7-12-36-50(82)70-40-31-96-97-32-41(71-52(84)38(25-47(78)79)66-43(74)26-64-48(80)35(67-53(40)85)13-9-15-63-55(59)87)54(86)68-37(24-34-10-5-4-6-11-34)51(83)69-39(30-95-33-46(77)65-36)49(81)62-17-19-90-21-23-91-22-20-89-18-16-61-44(75)28-92-27-42(58)73/h4-6,10-11,35-41H,7-9,12-33H2,1-3H3,(H2,58,73)(H,60,76)(H,61,75)(H,62,81)(H,64,80)(H,65,77)(H,66,74)(H,67,85)(H,68,86)(H,69,83)(H,70,82)(H,71,84)(H,72,88)(H,78,79)(H3,59,63,87)/t35-,36-,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 1432.62 g/mol, XLogP of -5.67, 33 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13S,16R,19S,25S)-10-[2-[2-[2-[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-13-benzyl-25-[3-(carbamoylamino)propyl]-4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 59782611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).