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

C26H42ClN9O7 — CID 11657412

IUPAC3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(NCCN(C[C@H](O)[C@H](O)CO)C[C@H](O)[C@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C26H42ClN9O7/c27-22-24(29)34-23(28)21(33-22)25(43)35-26(30)32-8-2-1-3-15-4-6-16(7-5-15)31-9-10-36(11-17(39)19(41)13-37)12-18(40)20(42)14-38/h4-7,17-20,31,37-42H,1-3,8-14H2,(H4,28,29,34)(H3,30,32,35,43)/t17-,18-,19+,20+/m0/s1
InChIKeyBELDPHXZBSEPEU-VNTMZGSJSA-N
MW628.13 g/mol
LogP-2.50
Rot. Bonds18

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

3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 11657412) has the molecular formula C26H42ClN9O7 and a molecular weight of 628.13 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID11657412
Molecular FormulaC26H42ClN9O7
Molecular Weight628.13 g/mol
Exact Mass627.29
IUPAC Name3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(NCCN(C[C@H](O)[C@H](O)CO)C[C@H](O)[C@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C26H42ClN9O7/c27-22-24(29)34-23(28)21(33-22)25(43)35-26(30)32-8-2-1-3-15-4-6-16(7-5-15)31-9-10-36(11-17(39)19(41)13-37)12-18(40)20(42)14-38/h4-7,17-20,31,37-42H,1-3,8-14H2,(H4,28,29,34)(H3,30,32,35,43)/t17-,18-,19+,20+/m0/s1
InChIKeyBELDPHXZBSEPEU-VNTMZGSJSA-N
XLogP-2.50
TPSA281.95 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 5-2.50
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-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 11657412) is 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(NCCN(C[C@H](O)[C@H](O)CO)C[C@H](O)[C@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is BELDPHXZBSEPEU-VNTMZGSJSA-N. The full InChI is InChI=1S/C26H42ClN9O7/c27-22-24(29)34-23(28)21(33-22)25(43)35-26(30)32-8-2-1-3-15-4-6-16(7-5-15)31-9-10-36(11-17(39)19(41)13-37)12-18(40)20(42)14-38/h4-7,17-20,31,37-42H,1-3,8-14H2,(H4,28,29,34)(H3,30,32,35,43)/t17-,18-,19+,20+/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 628.13 g/mol, XLogP of -2.50, 18 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-[2-[bis[(2S,3R)-2,3,4-trihydroxybutyl]amino]ethylamino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 11657412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).