(11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide

C33H57N9O6 — CID 123152403

About (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide

(11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide (PubChem CID 123152403) has the molecular formula C33H57N9O6 and a molecular weight of 675.88 g/mol. Its IUPAC name is (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide.

Molecular Properties

• Compound Name: (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide
• PubChem CID: 123152403
• Molecular Formula: C33H57N9O6
• Molecular Weight: 675.88 g/mol
• Exact Mass: 675.44
• IUPAC Name: (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide
• SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCCCCC=CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(C)C)NC1=O
• InChI: InChI=1S/C33H57N9O6/c1-5-21(4)27-32(48)39-22(14-10-8-6-7-9-11-17-25(43)42-19-13-16-24(42)31(47)41-27)29(45)38-23(15-12-18-37-33(35)36)30(46)40-26(20(2)3)28(34)44/h8,10,20-24,26-27H,5-7,9,11-19H2,1-4H3,(H2,34,44)(H,38,45)(H,39,48)(H,40,46)(H,41,47)(H4,35,36,37)/t21-,22+,23+,24+,26+,27+/m1/s1
• InChIKey: TXWKPTGUSLXWJV-DXCUNGOBSA-N
• XLogP: 0.07
• TPSA: 244.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.88
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide?

The IUPAC name of (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide (CID 123152403) is (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide.

What is the SMILES notation for (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide?

The canonical SMILES for (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide is CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCCCCC=CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(N)=O)C(C)C)NC1=O.

What is the InChIKey of (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide?

The InChIKey is TXWKPTGUSLXWJV-DXCUNGOBSA-N. The full InChI is InChI=1S/C33H57N9O6/c1-5-21(4)27-32(48)39-22(14-10-8-6-7-9-11-17-25(43)42-19-13-16-24(42)31(47)41-27)29(45)38-23(15-12-18-37-33(35)36)30(46)40-26(20(2)3)28(34)44/h8,10,20-24,26-27H,5-7,9,11-19H2,1-4H3,(H2,34,44)(H,38,45)(H,39,48)(H,40,46)(H,41,47)(H4,35,36,37)/t21-,22+,23+,24+,26+,27+/m1/s1.

What are the key properties of (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide?

(11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide has a molecular weight of 675.88 g/mol, XLogP of 0.07, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14S,17S)-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-14-[(2R)-butan-2-yl]-2,13,16-trioxo-1,12,15-triazabicyclo[15.3.0]icos-8-ene-11-carboxamide is sourced from PubChem (CID 123152403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).