3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide

C20H36ClN9O3 — CID 143080105

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC(CCNC(=O)CCO)N(C)C(C)(C)CCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H36ClN9O3/c1-12(6-10-25-13(32)7-11-31)30(4)20(2,3)8-5-9-26-19(24)29-18(33)14-16(22)28-17(23)15(21)27-14/h12,31H,5-11H2,1-4H3,(H,25,32)(H4,22,23,28)(H3,24,26,29,33)
InChIKeyFFTQLKDCUFJMQK-UHFFFAOYSA-N
MW486.02 g/mol
LogP0.11
Rot. Bonds12

About 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 143080105) has the molecular formula C20H36ClN9O3 and a molecular weight of 486.02 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID143080105
Molecular FormulaC20H36ClN9O3
Molecular Weight486.02 g/mol
Exact Mass485.26
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC(CCNC(=O)CCO)N(C)C(C)(C)CCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C20H36ClN9O3/c1-12(6-10-25-13(32)7-11-31)30(4)20(2,3)8-5-9-26-19(24)29-18(33)14-16(22)28-17(23)15(21)27-14/h12,31H,5-11H2,1-4H3,(H,25,32)(H4,22,23,28)(H3,24,26,29,33)
InChIKeyFFTQLKDCUFJMQK-UHFFFAOYSA-N
XLogP0.11
TPSA197.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide (CID 143080105) is 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide is CC(CCNC(=O)CCO)N(C)C(C)(C)CCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is FFTQLKDCUFJMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36ClN9O3/c1-12(6-10-25-13(32)7-11-31)30(4)20(2,3)8-5-9-26-19(24)29-18(33)14-16(22)28-17(23)15(21)27-14/h12,31H,5-11H2,1-4H3,(H,25,32)(H4,22,23,28)(H3,24,26,29,33).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 0.11, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-(3-hydroxypropanoylamino)butan-2-yl-methylamino]-4-methylpentyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 143080105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).