3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C38H59ClN10O7 — CID 163449632

IUPAC3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCCCN(CCCNC(Cc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)C(N)=O)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C38H59ClN10O7/c1-2-3-4-7-16-49(21-28(51)31(53)32(54)29(52)22-50)17-8-15-44-27(36(42)55)20-24-11-13-25-18-23(10-12-26(25)19-24)9-5-6-14-45-38(43)48-37(56)30-34(40)47-35(41)33(39)46-30/h10-13,18-19,27-29,31-32,44,50-54H,2-9,14-17,20-22H2,1H3,(H2,42,55)(H4,40,41,47)(H3,43,45,48,56)
InChIKeyBFMYBHJXMSVLGP-UHFFFAOYSA-N
MW803.41 g/mol
LogP0.21
Rot. Bonds25

About 3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 163449632) has the molecular formula C38H59ClN10O7 and a molecular weight of 803.41 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID163449632
Molecular FormulaC38H59ClN10O7
Molecular Weight803.41 g/mol
Exact Mass802.43
IUPAC Name3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCCCN(CCCNC(Cc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)C(N)=O)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C38H59ClN10O7/c1-2-3-4-7-16-49(21-28(51)31(53)32(54)29(52)22-50)17-8-15-44-27(36(42)55)20-24-11-13-25-18-23(10-12-26(25)19-24)9-5-6-14-45-38(43)48-37(56)30-34(40)47-35(41)33(39)46-30/h10-13,18-19,27-29,31-32,44,50-54H,2-9,14-17,20-22H2,1H3,(H2,42,55)(H4,40,41,47)(H3,43,45,48,56)
InChIKeyBFMYBHJXMSVLGP-UHFFFAOYSA-N
XLogP0.21
TPSA304.81 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.41
LogP ≤ 50.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

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-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 163449632) is 3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CCCCCCN(CCCNC(Cc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)C(N)=O)CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is BFMYBHJXMSVLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59ClN10O7/c1-2-3-4-7-16-49(21-28(51)31(53)32(54)29(52)22-50)17-8-15-44-27(36(42)55)20-24-11-13-25-18-23(10-12-26(25)19-24)9-5-6-14-45-38(43)48-37(56)30-34(40)47-35(41)33(39)46-30/h10-13,18-19,27-29,31-32,44,50-54H,2-9,14-17,20-22H2,1H3,(H2,42,55)(H4,40,41,47)(H3,43,45,48,56).
What are the key properties of 3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 803.41 g/mol, XLogP of 0.21, 25 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[6-[3-amino-2-[3-[hexyl(2,3,4,5,6-pentahydroxyhexyl)amino]propylamino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 163449632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).