2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid

C22H36N8O7 — CID 10414462

IUPAC2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid
SMILESCC(C)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2CCN1C2=O
InChIInChI=1S/C22H36N8O7/c1-11(2)8-15-20(36)28-12(4-3-6-25-22(23)24)18(34)26-10-16(31)27-14(9-17(32)33)19(35)29-13-5-7-30(15)21(13)37/h11-15H,3-10H2,1-2H3,(H,26,34)(H,27,31)(H,28,36)(H,29,35)(H,32,33)(H4,23,24,25)/t12-,13+,14-,15-/m0/s1
InChIKeyPTLBVOXYOSUBEO-XGUBFFRZSA-N
MW524.58 g/mol
LogP-3.25
Rot. Bonds8

About 2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid

2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid (PubChem CID 10414462) has the molecular formula C22H36N8O7 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid
PubChem CID10414462
Molecular FormulaC22H36N8O7
Molecular Weight524.58 g/mol
Exact Mass524.27
IUPAC Name2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid
SMILESCC(C)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2CCN1C2=O
InChIInChI=1S/C22H36N8O7/c1-11(2)8-15-20(36)28-12(4-3-6-25-22(23)24)18(34)26-10-16(31)27-14(9-17(32)33)19(35)29-13-5-7-30(15)21(13)37/h11-15H,3-10H2,1-2H3,(H,26,34)(H,27,31)(H,28,36)(H,29,35)(H,32,33)(H4,23,24,25)/t12-,13+,14-,15-/m0/s1
InChIKeyPTLBVOXYOSUBEO-XGUBFFRZSA-N
XLogP-3.25
TPSA238.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 5-3.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid?
The IUPAC name of 2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid (CID 10414462) is 2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid.
What is the SMILES notation for 2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid?
The canonical SMILES for 2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid is CC(C)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]2CCN1C2=O.
What is the InChIKey of 2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid?
The InChIKey is PTLBVOXYOSUBEO-XGUBFFRZSA-N. The full InChI is InChI=1S/C22H36N8O7/c1-11(2)8-15-20(36)28-12(4-3-6-25-22(23)24)18(34)26-10-16(31)27-14(9-17(32)33)19(35)29-13-5-7-30(15)21(13)37/h11-15H,3-10H2,1-2H3,(H,26,34)(H,27,31)(H,28,36)(H,29,35)(H,32,33)(H4,23,24,25)/t12-,13+,14-,15-/m0/s1.
What are the key properties of 2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid?
2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid has a molecular weight of 524.58 g/mol, XLogP of -3.25, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-2-(2-methylpropyl)-3,6,9,12,17-pentaoxo-1,4,7,10,13-pentazabicyclo[12.2.1]heptadecan-11-yl]acetic acid is sourced from PubChem (CID 10414462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).