2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C75H119N13O27S3 — CID 172958702

About 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 172958702) has the molecular formula C75H119N13O27S3 and a molecular weight of 1731.04 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 172958702
• Molecular Formula: C75H119N13O27S3
• Molecular Weight: 1731.04 g/mol
• Exact Mass: 1729.75
• IUPAC Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: C/C=N/OCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)CCCOCCOCCOCCCC(=O)COCC(N)=O)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)NCC(=O)C[C@@H](CC(=O)O)C(=O)N2
• InChI: InChI=1S/C75H119N13O27S3/c1-2-84-115-47-68(97)81-20-24-108-28-32-111-34-36-112-35-33-110-31-27-107-23-19-80-67(96)46-114-45-66(95)79-17-7-6-15-58-74(104)88-61-50-118-117-49-60(87-73(103)55(41-70(99)100)38-57(90)42-83-71(101)53(39-63(61)92)13-8-18-82-75(77)78)64(93)40-54(37-52-11-4-3-5-12-52)72(102)86-59(48-116-51-69(98)85-58)62(91)16-10-22-106-26-30-109-29-25-105-21-9-14-56(89)43-113-44-65(76)94/h2-5,11-12,53-55,58-61H,6-10,13-51H2,1H3,(H2,76,94)(H,79,95)(H,80,96)(H,81,97)(H,83,101)(H,85,98)(H,86,102)(H,87,103)(H,88,104)(H,99,100)(H4,77,78,82)/b84-2+/t53-,54-,55+,58+,59+,60+,61+/m1/s1
• InChIKey: NPJBHTBCJWATHZ-VMDGIUCYSA-N
• XLogP: -2.43
• TPSA: 576.83 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 57
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.04
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 172958702) is 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is C/C=N/OCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)COCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)CCCOCCOCCOCCCC(=O)COCC(N)=O)NC(=O)[C@H](Cc2ccccc2)CC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)C[C@@H](CCCN=C(N)N)C(=O)NCC(=O)C[C@@H](CC(=O)O)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is NPJBHTBCJWATHZ-VMDGIUCYSA-N. The full InChI is InChI=1S/C75H119N13O27S3/c1-2-84-115-47-68(97)81-20-24-108-28-32-111-34-36-112-35-33-110-31-27-107-23-19-80-67(96)46-114-45-66(95)79-17-7-6-15-58-74(104)88-61-50-118-117-49-60(87-73(103)55(41-70(99)100)38-57(90)42-83-71(101)53(39-63(61)92)13-8-18-82-75(77)78)64(93)40-54(37-52-11-4-3-5-12-52)72(102)86-59(48-116-51-69(98)85-58)62(91)16-10-22-106-26-30-109-29-25-105-21-9-14-56(89)43-113-44-65(76)94/h2-5,11-12,53-55,58-61H,6-10,13-51H2,1H3,(H2,76,94)(H,79,95)(H,80,96)(H,81,97)(H,83,101)(H,85,98)(H,86,102)(H,87,103)(H,88,104)(H,99,100)(H4,77,78,82)/b84-2+/t53-,54-,55+,58+,59+,60+,61+/m1/s1.

What are the key properties of 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid has a molecular weight of 1731.04 g/mol, XLogP of -2.43, 57 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13R,16R,19S,25R)-10-[4-[2-[2-[5-(2-amino-2-oxoethoxy)-4-oxopentoxy]ethoxy]ethoxy]butanoyl]-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(E)-ethylideneamino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]butyl]-3,6,12,15,18,21,24,27-octaoxo-8,29,30-trithia-2,5,11,17,23-pentazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is sourced from PubChem (CID 172958702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).