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

C38H56ClN9O13 — CID 170077492

IUPAC3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(OCC(=O)NCCN(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)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C38H56ClN9O13/c39-34-36(41)46-35(40)29(45-34)37(60)47-38(42)44-12-2-1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)61-19-28(55)43-13-14-48(15-24(51)30(56)32(58)26(53)17-49)16-25(52)31(57)33(59)27(54)18-50/h4-11,24-27,30-33,49-54,56-59H,1-3,12-19H2,(H,43,55)(H4,40,41,46)(H3,42,44,47,60)/t24-,25-,26+,27+,30+,31+,32+,33+/m0/s1
InChIKeyFDHIILVLFJXKEP-GWJVXIDYSA-N
MW882.37 g/mol
LogP-4.30
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]ethylamino]-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]ethylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 170077492) has the molecular formula C38H56ClN9O13 and a molecular weight of 882.37 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]ethylamino]-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]ethylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID170077492
Molecular FormulaC38H56ClN9O13
Molecular Weight882.37 g/mol
Exact Mass881.37
IUPAC Name3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(-c2ccc(OCC(=O)NCCN(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)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C38H56ClN9O13/c39-34-36(41)46-35(40)29(45-34)37(60)47-38(42)44-12-2-1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)61-19-28(55)43-13-14-48(15-24(51)30(56)32(58)26(53)17-49)16-25(52)31(57)33(59)27(54)18-50/h4-11,24-27,30-33,49-54,56-59H,1-3,12-19H2,(H,43,55)(H4,40,41,46)(H3,42,44,47,60)/t24-,25-,26+,27+,30+,31+,32+,33+/m0/s1
InChIKeyFDHIILVLFJXKEP-GWJVXIDYSA-N
XLogP-4.30
TPSA389.17 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.37
LogP ≤ 5-4.30
H-Bond Donors ≤ 515
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]ethylamino]-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]ethylamino]-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]ethylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 170077492) is 3,5-diamino-N-[N'-[4-[4-[4-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-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]ethylamino]-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]ethylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(-c2ccc(OCC(=O)NCCN(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)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
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]ethylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is FDHIILVLFJXKEP-GWJVXIDYSA-N. The full InChI is InChI=1S/C38H56ClN9O13/c39-34-36(41)46-35(40)29(45-34)37(60)47-38(42)44-12-2-1-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)61-19-28(55)43-13-14-48(15-24(51)30(56)32(58)26(53)17-49)16-25(52)31(57)33(59)27(54)18-50/h4-11,24-27,30-33,49-54,56-59H,1-3,12-19H2,(H,43,55)(H4,40,41,46)(H3,42,44,47,60)/t24-,25-,26+,27+,30+,31+,32+,33+/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]ethylamino]-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]ethylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 882.37 g/mol, XLogP of -4.30, 25 rotatable bonds, 15 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]ethylamino]-2-oxoethoxy]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 170077492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).