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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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 — IUPAC name, SMILES, InChIKey & properties

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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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 45104320) has the molecular formula C56H81FN16O18S3 and a molecular weight of 1380.56 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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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	45104320
Molecular Formula	C56H81FN16O18S3
Molecular Weight	1380.56 g/mol
Exact Mass	1379.51
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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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	NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)c2ccc([18F])nc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChI	InChI=1S/C56H81FN16O18S3/c57-42-12-11-34(25-65-42)48(80)62-13-5-4-9-36-51(83)72-40-30-93-94-31-41(73-53(85)38(24-47(78)79)68-44(75)26-66-49(81)35(69-54(40)86)10-6-14-64-56(59)60)55(87)70-37(23-33-7-2-1-3-8-33)52(84)71-39(29-92-32-46(77)67-36)50(82)63-16-18-89-20-22-90-21-19-88-17-15-61-45(76)28-91-27-43(58)74/h1-3,7-8,11-12,25,35-41H,4-6,9-10,13-24,26-32H2,(H2,58,74)(H,61,76)(H,62,80)(H,63,82)(H,66,81)(H,67,77)(H,68,75)(H,69,86)(H,70,87)(H,71,84)(H,72,83)(H,73,85)(H,78,79)(H4,59,60,64)/t35-,36-,37-,38-,39-,40-,41-/m0/s1/i57-1
InChIKey	PAXQWIPHGQQBNM-NTGMVHMWSA-N
XLogP	-5.67
TPSA	514.70 Å²
H-Bond Donors	15
H-Bond Acceptors	22
Rotatable Bonds	31
Heavy Atoms	94
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.56
LogP ≤ 5	-5.67
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

Analyze 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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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 45104320) 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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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 NC(=O)COCC(=O)NCCOCCOCCOCCNC(=O)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)c2ccc([18F])nc2)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.

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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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 PAXQWIPHGQQBNM-NTGMVHMWSA-N. The full InChI is InChI=1S/C56H81FN16O18S3/c57-42-12-11-34(25-65-42)48(80)62-13-5-4-9-36-51(83)72-40-30-93-94-31-41(73-53(85)38(24-47(78)79)68-44(75)26-66-49(81)35(69-54(40)86)10-6-14-64-56(59)60)55(87)70-37(23-33-7-2-1-3-8-33)52(84)71-39(29-92-32-46(77)67-36)50(82)63-16-18-89-20-22-90-21-19-88-17-15-61-45(76)28-91-27-43(58)74/h1-3,7-8,11-12,25,35-41H,4-6,9-10,13-24,26-32H2,(H2,58,74)(H,61,76)(H,62,80)(H,63,82)(H,66,81)(H,67,77)(H,68,75)(H,69,86)(H,70,87)(H,71,84)(H,72,83)(H,73,85)(H,78,79)(H4,59,60,64)/t35-,36-,37-,38-,39-,40-,41-/m0/s1/i57-1.

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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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?

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-(diaminomethylideneamino)propyl]-4-[4-[(6-(18F)fluoropyridine-3-carbonyl)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 45104320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).