2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione

C67H109N13O15S3 — CID 172959256

About 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione

2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione (PubChem CID 172959256) has the molecular formula C67H109N13O15S3 and a molecular weight of 1432.89 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione.

Molecular Properties

• Compound Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione
• PubChem CID: 172959256
• Molecular Formula: C67H109N13O15S3
• Molecular Weight: 1432.89 g/mol
• Exact Mass: 1431.73
• IUPAC Name: 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione
• SMILES: CC(=O)CCCC(=O)CCCC(CCCC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O.CNCCCC[C@@H]1NC(=O)CSC[C@@H](C(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/C42H62N10O11S3.C25H47N3O4/c1-46-12-6-5-11-29-41(63)51-31-22-66-65-21-30(34(55)17-26(14-24-8-3-2-4-9-24)39(61)52-32(37(43)59)20-64-23-35(56)49-29)50-40(62)27(18-36(57)58)15-28(53)19-48-38(60)25(16-33(31)54)10-7-13-47-42(44)45;1-19(29)11-8-14-23(30)15-9-12-22(13-10-17-24(4,5)20(2)27-31)16-18-26-25(6,7)21(3)28-32/h2-4,8-9,25-27,29-32,46H,5-7,10-23H2,1H3,(H2,43,59)(H,48,60)(H,49,56)(H,50,62)(H,51,63)(H,52,61)(H,57,58)(H4,44,45,47);22,26,31-32H,8-18H2,1-7H3/b;27-20-,28-21-/t25-,26-,27+,29+,30+,31+,32+;/m1./s1
• InChIKey: LCKBWYMVCCNQAT-QQNREKNVSA-N
• XLogP: 4.31
• TPSA: 464.88 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.89
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

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': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione?

The IUPAC name of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione (CID 172959256) is 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione.

What is the SMILES notation for 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione?

The canonical SMILES for 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione is CC(=O)CCCC(=O)CCCC(CCCC(C)(C)/C(C)=N\O)CCNC(C)(C)/C(C)=N\O.CNCCCC[C@@H]1NC(=O)CSC[C@@H](C(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)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione?

The InChIKey is LCKBWYMVCCNQAT-QQNREKNVSA-N. The full InChI is InChI=1S/C42H62N10O11S3.C25H47N3O4/c1-46-12-6-5-11-29-41(63)51-31-22-66-65-21-30(34(55)17-26(14-24-8-3-2-4-9-24)39(61)52-32(37(43)59)20-64-23-35(56)49-29)50-40(62)27(18-36(57)58)15-28(53)19-48-38(60)25(16-33(31)54)10-7-13-47-42(44)45;1-19(29)11-8-14-23(30)15-9-12-22(13-10-17-24(4,5)20(2)27-31)16-18-26-25(6,7)21(3)28-32/h2-4,8-9,25-27,29-32,46H,5-7,10-23H2,1H3,(H2,43,59)(H,48,60)(H,49,56)(H,50,62)(H,51,63)(H,52,61)(H,57,58)(H4,44,45,47);22,26,31-32H,8-18H2,1-7H3/b;27-20-,28-21-/t25-,26-,27+,29+,30+,31+,32+;/m1./s1.

What are the key properties of 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione?

2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione has a molecular weight of 1432.89 g/mol, XLogP of 4.31, 32 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13R,16R,19S,25R)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-(methylamino)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;(15Z)-15-hydroxyimino-10-[2-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]ethyl]-14,14-dimethylhexadecane-2,6-dione is sourced from PubChem (CID 172959256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).