[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride

C27H24ClN5O3 — CID 157472982

About [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride

[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride (PubChem CID 157472982) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride.

Molecular Properties

• Compound Name: [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride
• PubChem CID: 157472982
• Molecular Formula: C27H24ClN5O3
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.16
• IUPAC Name: [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride
• SMILES: CC1Cn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CN1C(=O)[C@H](C)[NH3+].[Cl-]
• InChI: InChI=1S/C27H23N5O3.ClH/c1-12-10-32-23-14(11-31(12)27(35)13(2)28)6-5-8-16(23)19-21-20(25(33)30-26(21)34)18-15-7-3-4-9-17(15)29-22(18)24(19)32;/h3-9,12-13,29H,10-11,28H2,1-2H3,(H,30,33,34);1H/t12?,13-;/m0./s1
• InChIKey: LDNIRMKFKNDTSO-ZEDZUCNESA-N
• XLogP: -0.32
• TPSA: 114.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride?

The IUPAC name of [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride (CID 157472982) is [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride.

What is the SMILES notation for [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride?

The canonical SMILES for [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride is CC1Cn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CN1C(=O)[C@H](C)[NH3+].[Cl-].

What is the InChIKey of [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride?

The InChIKey is LDNIRMKFKNDTSO-ZEDZUCNESA-N. The full InChI is InChI=1S/C27H23N5O3.ClH/c1-12-10-32-23-14(11-31(12)27(35)13(2)28)6-5-8-16(23)19-21-20(25(33)30-26(21)34)18-15-7-3-4-9-17(15)29-22(18)24(19)32;/h3-9,12-13,29H,10-11,28H2,1-2H3,(H,30,33,34);1H/t12?,13-;/m0./s1.

What are the key properties of [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride?

[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride has a molecular weight of 501.97 g/mol, XLogP of -0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-1-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 157472982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).