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

C34H57ClN10O7 — CID 90238060

IUPAC3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCCCN(CCCN[C@@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C34H57ClN10O7/c1-2-3-4-7-16-45(19-24(47)27(49)28(50)25(48)20-46)17-8-15-40-23(32(38)51)18-22-12-10-21(11-13-22)9-5-6-14-41-34(39)44-33(52)26-30(36)43-31(37)29(35)42-26/h10-13,23-25,27-28,40,46-50H,2-9,14-20H2,1H3,(H2,38,51)(H4,36,37,43)(H3,39,41,44,52)/t23-,24-,25+,27+,28+/m0/s1
InChIKeyCMOYAJUMLZJGHB-WUCHXUMNSA-N
MW753.35 g/mol
LogP-0.94
Rot. Bonds25

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

3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 90238060) has the molecular formula C34H57ClN10O7 and a molecular weight of 753.35 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID90238060
Molecular FormulaC34H57ClN10O7
Molecular Weight753.35 g/mol
Exact Mass752.41
IUPAC Name3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCCCN(CCCN[C@@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C34H57ClN10O7/c1-2-3-4-7-16-45(19-24(47)27(49)28(50)25(48)20-46)17-8-15-40-23(32(38)51)18-22-12-10-21(11-13-22)9-5-6-14-41-34(39)44-33(52)26-30(36)43-31(37)29(35)42-26/h10-13,23-25,27-28,40,46-50H,2-9,14-20H2,1H3,(H2,38,51)(H4,36,37,43)(H3,39,41,44,52)/t23-,24-,25+,27+,28+/m0/s1
InChIKeyCMOYAJUMLZJGHB-WUCHXUMNSA-N
XLogP-0.94
TPSA304.81 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.35
LogP ≤ 5-0.94
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'}

Analyze 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]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-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 90238060) is 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CCCCCCN(CCCN[C@@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is CMOYAJUMLZJGHB-WUCHXUMNSA-N. The full InChI is InChI=1S/C34H57ClN10O7/c1-2-3-4-7-16-45(19-24(47)27(49)28(50)25(48)20-46)17-8-15-40-23(32(38)51)18-22-12-10-21(11-13-22)9-5-6-14-41-34(39)44-33(52)26-30(36)43-31(37)29(35)42-26/h10-13,23-25,27-28,40,46-50H,2-9,14-20H2,1H3,(H2,38,51)(H4,36,37,43)(H3,39,41,44,52)/t23-,24-,25+,27+,28+/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 753.35 g/mol, XLogP of -0.94, 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-[4-[(2S)-3-amino-2-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-3-oxopropyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 90238060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).