2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid

C15H25N7O6 — CID 24786639

IUPAC2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
SMILESNC(N)=NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)NCCNC1=O
InChIInChI=1S/C15H25N7O6/c16-15(17)20-3-1-2-8-13(27)18-4-5-19-14(28)9(6-12(25)26)22-11(24)7-10(23)21-8/h8-9H,1-7H2,(H,18,27)(H,19,28)(H,21,23)(H,22,24)(H,25,26)(H4,16,17,20)/t8-,9+/m1/s1
InChIKeyPYGLHCWPRJWZFA-BDAKNGLRSA-N
MW399.41 g/mol
LogP-3.88
Rot. Bonds6

About 2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid

2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid (PubChem CID 24786639) has the molecular formula C15H25N7O6 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
PubChem CID24786639
Molecular FormulaC15H25N7O6
Molecular Weight399.41 g/mol
Exact Mass399.19
IUPAC Name2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
SMILESNC(N)=NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)NCCNC1=O
InChIInChI=1S/C15H25N7O6/c16-15(17)20-3-1-2-8-13(27)18-4-5-19-14(28)9(6-12(25)26)22-11(24)7-10(23)21-8/h8-9H,1-7H2,(H,18,27)(H,19,28)(H,21,23)(H,22,24)(H,25,26)(H4,16,17,20)/t8-,9+/m1/s1
InChIKeyPYGLHCWPRJWZFA-BDAKNGLRSA-N
XLogP-3.88
TPSA218.10 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 5-3.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid?
The IUPAC name of 2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid (CID 24786639) is 2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid is NC(N)=NCCC[C@H]1NC(=O)CC(=O)N[C@@H](CC(=O)O)C(=O)NCCNC1=O.
What is the InChIKey of 2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid?
The InChIKey is PYGLHCWPRJWZFA-BDAKNGLRSA-N. The full InChI is InChI=1S/C15H25N7O6/c16-15(17)20-3-1-2-8-13(27)18-4-5-19-14(28)9(6-12(25)26)22-11(24)7-10(23)21-8/h8-9H,1-7H2,(H,18,27)(H,19,28)(H,21,23)(H,22,24)(H,25,26)(H4,16,17,20)/t8-,9+/m1/s1.
What are the key properties of 2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid?
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid has a molecular weight of 399.41 g/mol, XLogP of -3.88, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid is sourced from PubChem (CID 24786639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).