N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide

C17H30BN7O4 — CID 54470115

IUPACN-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide
SMILES[H]/N=C(\C)N(C)CCCC1CC(=O)N(C)C(C/N=C(\NCB=O)NC(C)=O)C(=O)N1
InChIInChI=1S/C17H30BN7O4/c1-11(19)24(3)7-5-6-13-8-15(27)25(4)14(16(28)23-13)9-20-17(21-10-18-29)22-12(2)26/h13-14,19H,5-10H2,1-4H3,(H,23,28)(H2,20,21,22,26)/b19-11+
InChIKeyXHSXNHDLDVEDPE-YBFXNURJSA-N
MW407.28 g/mol
LogP-1.50
Rot. Bonds8

About N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide

N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide (PubChem CID 54470115) has the molecular formula C17H30BN7O4 and a molecular weight of 407.28 g/mol. Its IUPAC name is N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide.

Molecular Properties

Compound NameN-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide
PubChem CID54470115
Molecular FormulaC17H30BN7O4
Molecular Weight407.28 g/mol
Exact Mass407.25
IUPAC NameN-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide
SMILES[H]/N=C(\C)N(C)CCCC1CC(=O)N(C)C(C/N=C(\NCB=O)NC(C)=O)C(=O)N1
InChIInChI=1S/C17H30BN7O4/c1-11(19)24(3)7-5-6-13-8-15(27)25(4)14(16(28)23-13)9-20-17(21-10-18-29)22-12(2)26/h13-14,19H,5-10H2,1-4H3,(H,23,28)(H2,20,21,22,26)/b19-11+
InChIKeyXHSXNHDLDVEDPE-YBFXNURJSA-N
XLogP-1.50
TPSA147.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide?
The IUPAC name of N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide (CID 54470115) is N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide.
What is the SMILES notation for N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide?
The canonical SMILES for N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide is [H]/N=C(\C)N(C)CCCC1CC(=O)N(C)C(C/N=C(\NCB=O)NC(C)=O)C(=O)N1.
What is the InChIKey of N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide?
The InChIKey is XHSXNHDLDVEDPE-YBFXNURJSA-N. The full InChI is InChI=1S/C17H30BN7O4/c1-11(19)24(3)7-5-6-13-8-15(27)25(4)14(16(28)23-13)9-20-17(21-10-18-29)22-12(2)26/h13-14,19H,5-10H2,1-4H3,(H,23,28)(H2,20,21,22,26)/b19-11+.
What are the key properties of N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide?
N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide has a molecular weight of 407.28 g/mol, XLogP of -1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[[5-[3-[ethanimidoyl(methyl)amino]propyl]-1-methyl-3,7-dioxo-1,4-diazepan-2-yl]methyl]-N-(oxoboranylmethyl)carbamimidoyl]acetamide is sourced from PubChem (CID 54470115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).