2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

C40H57N13O11S — CID 167109029

About 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide (PubChem CID 167109029) has the molecular formula C40H57N13O11S and a molecular weight of 928.04 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
• PubChem CID: 167109029
• Molecular Formula: C40H57N13O11S
• Molecular Weight: 928.04 g/mol
• Exact Mass: 927.40
• IUPAC Name: 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](N=C(N)N)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
• InChI: InChI=1S/C40H57N13O11S/c1-4-17(2)31-36(62)45-12-29(57)47-25-16-65-38-21(20-7-5-6-8-22(20)50-38)10-23(33(59)44-13-30(58)51-31)48-37(63)32(18(3)27(55)15-54)52-35(61)26-9-19(46-40(42)43)14-53(26)39(64)24(11-28(41)56)49-34(25)60/h5-8,17-19,23-27,31-32,50,54-55H,4,9-16H2,1-3H3,(H2,41,56)(H,44,59)(H,45,62)(H,47,57)(H,48,63)(H,49,60)(H,51,58)(H,52,61)(H4,42,43,46)/t17-,18-,19+,23-,24-,25-,26-,27-,31-,32-/m0/s1
• InChIKey: IICTZDMPILUQSL-KFGVHZSZSA-N
• XLogP: -5.36
• TPSA: 387.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.04
LogP ≤ 5	-5.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide?

The IUPAC name of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide (CID 167109029) is 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide.

What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide?

The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1C[C@H](N=C(N)N)C[C@H]1C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide?

The InChIKey is IICTZDMPILUQSL-KFGVHZSZSA-N. The full InChI is InChI=1S/C40H57N13O11S/c1-4-17(2)31-36(62)45-12-29(57)47-25-16-65-38-21(20-7-5-6-8-22(20)50-38)10-23(33(59)44-13-30(58)51-31)48-37(63)32(18(3)27(55)15-54)52-35(61)26-9-19(46-40(42)43)14-53(26)39(64)24(11-28(41)56)49-34(25)60/h5-8,17-19,23-27,31-32,50,54-55H,4,9-16H2,1-3H3,(H2,41,56)(H,44,59)(H,45,62)(H,47,57)(H,48,63)(H,49,60)(H,51,58)(H,52,61)(H4,42,43,46)/t17-,18-,19+,23-,24-,25-,26-,27-,31-,32-/m0/s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide?

2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide has a molecular weight of 928.04 g/mol, XLogP of -5.36, 8 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8-(diaminomethylideneamino)-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide is sourced from PubChem (CID 167109029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).