3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C39H58ClN9O13 — CID 176509299

IUPAC3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCN(CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)COc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C39H58ClN9O13/c1-48(14-15-49(16-25(52)31(57)33(59)27(54)18-50)17-26(53)32(58)34(60)28(55)19-51)29(56)20-62-24-11-9-23(10-12-24)22-7-5-21(6-8-22)4-2-3-13-44-39(43)47-38(61)30-36(41)46-37(42)35(40)45-30/h5-12,25-28,31-34,50-55,57-60H,2-4,13-20H2,1H3,(H4,41,42,46)(H3,43,44,47,61)/t25-,26-,27+,28+,31+,32+,33+,34+/m0/s1
InChIKeyVHIDXAREZBGLIZ-ZETGOQHESA-N
MW896.40 g/mol
LogP-3.96
Rot. Bonds25

About 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 176509299) has the molecular formula C39H58ClN9O13 and a molecular weight of 896.40 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID176509299
Molecular FormulaC39H58ClN9O13
Molecular Weight896.40 g/mol
Exact Mass895.38
IUPAC Name3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCN(CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)COc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
InChIInChI=1S/C39H58ClN9O13/c1-48(14-15-49(16-25(52)31(57)33(59)27(54)18-50)17-26(53)32(58)34(60)28(55)19-51)29(56)20-62-24-11-9-23(10-12-24)22-7-5-21(6-8-22)4-2-3-13-44-39(43)47-38(61)30-36(41)46-37(42)35(40)45-30/h5-12,25-28,31-34,50-55,57-60H,2-4,13-20H2,1H3,(H4,41,42,46)(H3,43,44,47,61)/t25-,26-,27+,28+,31+,32+,33+,34+/m0/s1
InChIKeyVHIDXAREZBGLIZ-ZETGOQHESA-N
XLogP-3.96
TPSA380.38 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.40
LogP ≤ 5-3.96
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

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'}

Analyze 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 176509299) is 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CN(CCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)COc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is VHIDXAREZBGLIZ-ZETGOQHESA-N. The full InChI is InChI=1S/C39H58ClN9O13/c1-48(14-15-49(16-25(52)31(57)33(59)27(54)18-50)17-26(53)32(58)34(60)28(55)19-51)29(56)20-62-24-11-9-23(10-12-24)22-7-5-21(6-8-22)4-2-3-13-44-39(43)47-38(61)30-36(41)46-37(42)35(40)45-30/h5-12,25-28,31-34,50-55,57-60H,2-4,13-20H2,1H3,(H4,41,42,46)(H3,43,44,47,61)/t25-,26-,27+,28+,31+,32+,33+,34+/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 896.40 g/mol, XLogP of -3.96, 25 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl-methylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 176509299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).