2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid

C42H64N12O11S3 — CID 89099880

About 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (PubChem CID 89099880) has the molecular formula C42H64N12O11S3 and a molecular weight of 1009.25 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• PubChem CID: 89099880
• Molecular Formula: C42H64N12O11S3
• Molecular Weight: 1009.25 g/mol
• Exact Mass: 1008.40
• IUPAC Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid
• SMILES: CCNCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
• InChI: InChI=1S/C42H64N12O11S3/c1-3-32(55)29-20-66-23-34(57)48-26(13-8-9-15-45-4-2)37(61)53-30-21-67-68-22-31(41(65)51-27(38(62)52-29)17-24-11-6-5-7-12-24)54-39(63)28(18-35(58)59)49-33(56)19-47-36(60)25(50-40(30)64)14-10-16-46-42(43)44/h5-7,11-12,25-31,45H,3-4,8-10,13-23H2,1-2H3,(H,47,60)(H,48,57)(H,49,56)(H,50,64)(H,51,65)(H,52,62)(H,53,61)(H,54,63)(H,58,59)(H4,43,44,46)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: IDORSLDDRGMLTH-XIJWKTHWSA-N
• XLogP: -2.83
• TPSA: 363.60 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.25
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid (CID 89099880) is 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid is CCNCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCN=C(N)N)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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-8,29,30-trithia-2,5,11,14,17,20,23,26-octazabicyclo[14.11.4]hentriacontan-19-yl]acetic acid?

The InChIKey is IDORSLDDRGMLTH-XIJWKTHWSA-N. The full InChI is InChI=1S/C42H64N12O11S3/c1-3-32(55)29-20-66-23-34(57)48-26(13-8-9-15-45-4-2)37(61)53-30-21-67-68-22-31(41(65)51-27(38(62)52-29)17-24-11-6-5-7-12-24)54-39(63)28(18-35(58)59)49-33(56)19-47-36(60)25(50-40(30)64)14-10-16-46-42(43)44/h5-7,11-12,25-31,45H,3-4,8-10,13-23H2,1-2H3,(H,47,60)(H,48,57)(H,49,56)(H,50,64)(H,51,65)(H,52,62)(H,53,61)(H,54,63)(H,58,59)(H4,43,44,46)/t25-,26-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-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)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-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 1009.25 g/mol, XLogP of -2.83, 16 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(ethylamino)butyl]-3,6,12,15,18,21,24,27-octaoxo-10-propanoyl-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 89099880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).