3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C28H44ClN11O4 — CID 24873056

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 24873056) has the molecular formula C28H44ClN11O4 and a molecular weight of 634.19 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 24873056
• Molecular Formula: C28H44ClN11O4
• Molecular Weight: 634.19 g/mol
• Exact Mass: 633.33
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: C[C@H](CCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC[C@H](O)c1ccc(O)c(NC=O)c1
• InChI: InChI=1S/C28H44ClN11O4/c1-18(34-16-22(43)19-6-7-21(42)20(15-19)35-17-41)5-4-10-40-13-11-39(12-14-40)9-3-2-8-33-28(32)38-27(44)23-25(30)37-26(31)24(29)36-23/h6-7,15,17-18,22,34,42-43H,2-5,8-14,16H2,1H3,(H,35,41)(H4,30,31,37)(H3,32,33,38,44)/t18-,22+/m1/s1
• InChIKey: JPCRUVQXVHOSEV-GCJKJVERSA-N
• XLogP: 0.50
• TPSA: 233.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.19
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 24873056) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@H](CCCN1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)NC[C@H](O)c1ccc(O)c(NC=O)c1.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is JPCRUVQXVHOSEV-GCJKJVERSA-N. The full InChI is InChI=1S/C28H44ClN11O4/c1-18(34-16-22(43)19-6-7-21(42)20(15-19)35-17-41)5-4-10-40-13-11-39(12-14-40)9-3-2-8-33-28(32)38-27(44)23-25(30)37-26(31)24(29)36-23/h6-7,15,17-18,22,34,42-43H,2-5,8-14,16H2,1H3,(H,35,41)(H4,30,31,37)(H3,32,33,38,44)/t18-,22+/m1/s1.

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 634.19 g/mol, XLogP of 0.50, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R)-4-[[(2R)-2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]pentyl]piperazin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24873056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).