3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide

C36H60N14O8 — CID 10284193

About 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide

3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide (PubChem CID 10284193) has the molecular formula C36H60N14O8 and a molecular weight of 816.97 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide
• PubChem CID: 10284193
• Molecular Formula: C36H60N14O8
• Molecular Weight: 816.97 g/mol
• Exact Mass: 816.47
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C36H60N14O8/c1-3-20(2)29-34(57)47-24(8-4-5-13-37)35(58)50-15-7-10-26(50)33(56)48-25(16-21-17-41-19-44-21)32(55)46-23(11-12-27(38)51)30(53)43-18-28(52)45-22(31(54)49-29)9-6-14-42-36(39)40/h17,19-20,22-26,29H,3-16,18,37H2,1-2H3,(H2,38,51)(H,41,44)(H,43,53)(H,45,52)(H,46,55)(H,47,57)(H,48,56)(H,49,54)(H4,39,40,42)/t20-,22-,23-,24-,25-,26-,29-/m0/s1
• InChIKey: WYDLDDHFCXREQT-YGDYRFLNSA-N
• XLogP: -4.01
• TPSA: 357.10 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.97
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide (CID 10284193) is 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide?

The InChIKey is WYDLDDHFCXREQT-YGDYRFLNSA-N. The full InChI is InChI=1S/C36H60N14O8/c1-3-20(2)29-34(57)47-24(8-4-5-13-37)35(58)50-15-7-10-26(50)33(56)48-25(16-21-17-41-19-44-21)32(55)46-23(11-12-27(38)51)30(53)43-18-28(52)45-22(31(54)49-29)9-6-14-42-36(39)40/h17,19-20,22-26,29H,3-16,18,37H2,1-2H3,(H2,38,51)(H,41,44)(H,43,53)(H,45,52)(H,46,55)(H,47,57)(H,48,56)(H,49,54)(H4,39,40,42)/t20-,22-,23-,24-,25-,26-,29-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide?

3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide has a molecular weight of 816.97 g/mol, XLogP of -4.01, 15 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide is sourced from PubChem (CID 10284193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).