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]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C38H59ClN10O7 — CID 90216776

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]naphthalen-1-yl]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]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 90216776) has the molecular formula C38H59ClN10O7 and a molecular weight of 803.41 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]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 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]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• PubChem CID: 90216776
• Molecular Formula: C38H59ClN10O7
• Molecular Weight: 803.41 g/mol
• Exact Mass: 802.43
• IUPAC Name: 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]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
• SMILES: CCCCCCN(CCCN[C@@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C38H59ClN10O7/c1-2-3-4-9-18-49(21-28(51)31(53)32(54)29(52)22-50)19-10-17-44-27(36(42)55)20-24-15-14-23(25-12-5-6-13-26(24)25)11-7-8-16-45-38(43)48-37(56)30-34(40)47-35(41)33(39)46-30/h5-6,12-15,27-29,31-32,44,50-54H,2-4,7-11,16-22H2,1H3,(H2,42,55)(H4,40,41,47)(H3,43,45,48,56)/t27-,28-,29+,31+,32+/m0/s1
• InChIKey: ARKJBZLIANROMM-PMFFMQSYSA-N
• XLogP: 0.21
• TPSA: 304.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.41
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

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'}

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]naphthalen-1-yl]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]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 90216776) 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]naphthalen-1-yl]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]naphthalen-1-yl]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]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CCCCCCN(CCCN[C@@H](Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)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]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?

The InChIKey is ARKJBZLIANROMM-PMFFMQSYSA-N. The full InChI is InChI=1S/C38H59ClN10O7/c1-2-3-4-9-18-49(21-28(51)31(53)32(54)29(52)22-50)19-10-17-44-27(36(42)55)20-24-15-14-23(25-12-5-6-13-26(24)25)11-7-8-16-45-38(43)48-37(56)30-34(40)47-35(41)33(39)46-30/h5-6,12-15,27-29,31-32,44,50-54H,2-4,7-11,16-22H2,1H3,(H2,42,55)(H4,40,41,47)(H3,43,45,48,56)/t27-,28-,29+,31+,32+/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]naphthalen-1-yl]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]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 803.41 g/mol, XLogP of 0.21, 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]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 90216776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).