2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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

C50H70N14O14S3 — CID 59710635

About 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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 59710635) has the molecular formula C50H70N14O14S3 and a molecular weight of 1187.39 g/mol. Its IUPAC name is 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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: 59710635
• Molecular Formula: C50H70N14O14S3
• Molecular Weight: 1187.39 g/mol
• Exact Mass: 1186.44
• IUPAC Name: 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)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/C50H70N14O14S3/c51-42(71)34-23-79-26-38(66)57-31(9-4-5-17-54-43(72)29-13-11-28(12-14-29)22-64-39(67)15-16-40(64)68)45(74)62-35-24-80-81-25-36(49(78)60-32(46(75)61-34)19-27-7-2-1-3-8-27)63-47(76)33(20-41(69)70)58-37(65)21-56-44(73)30(59-48(35)77)10-6-18-55-50(52)53/h1-3,7-8,15-16,28-36H,4-6,9-14,17-26H2,(H2,51,71)(H,54,72)(H,56,73)(H,57,66)(H,58,65)(H,59,77)(H,60,78)(H,61,75)(H,62,74)(H,63,76)(H,69,70)(H4,52,53,55)/t28?,29?,30-,31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: QXPPCVNHHRLFNT-JSKGRQNRSA-N
• XLogP: -4.09
• TPSA: 444.07 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.39
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	17

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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 59710635) is 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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)[C@@H]1CSCC(=O)N[C@@H](CCCCNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)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)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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 QXPPCVNHHRLFNT-JSKGRQNRSA-N. The full InChI is InChI=1S/C50H70N14O14S3/c51-42(71)34-23-79-26-38(66)57-31(9-4-5-17-54-43(72)29-13-11-28(12-14-29)22-64-39(67)15-16-40(64)68)45(74)62-35-24-80-81-25-36(49(78)60-32(46(75)61-34)19-27-7-2-1-3-8-27)63-47(76)33(20-41(69)70)58-37(65)21-56-44(73)30(59-48(35)77)10-6-18-55-50(52)53/h1-3,7-8,15-16,28-36H,4-6,9-14,17-26H2,(H2,51,71)(H,54,72)(H,56,73)(H,57,66)(H,58,65)(H,59,77)(H,60,78)(H,61,75)(H,62,74)(H,63,76)(H,69,70)(H4,52,53,55)/t28?,29?,30-,31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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 1187.39 g/mol, XLogP of -4.09, 17 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,10R,13S,16R,19S,25S)-13-benzyl-10-carbamoyl-25-[3-(diaminomethylideneamino)propyl]-4-[4-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]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 59710635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).