3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride

C39H62Cl2N10O12 — CID 90219407

About 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride

3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride (PubChem CID 90219407) has the molecular formula C39H62Cl2N10O12 and a molecular weight of 933.89 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
• PubChem CID: 90219407
• Molecular Formula: C39H62Cl2N10O12
• Molecular Weight: 933.89 g/mol
• Exact Mass: 932.39
• IUPAC Name: 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
• SMILES: Cl.NC(=O)[C@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)NCCCN(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
• InChI: InChI=1S/C39H61ClN10O12.ClH/c40-34-36(42)48-35(41)29(47-34)38(62)49-39(44)46-13-4-3-6-20-9-10-21(23-8-2-1-7-22(20)23)11-12-24(37(43)61)45-14-5-15-50(16-25(53)30(57)32(59)27(55)18-51)17-26(54)31(58)33(60)28(56)19-52;/h1-2,7-10,24-28,30-33,45,51-60H,3-6,11-19H2,(H2,43,61)(H4,41,42,48)(H3,44,46,49,62);1H/t24-,25-,26-,27+,28+,30+,31+,32+,33+;/m0./s1
• InChIKey: PVEWOWMGZAFVKK-CIOXBAHESA-N
• XLogP: -4.12
• TPSA: 405.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.89
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

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-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride?

The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride (CID 90219407) is 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride.

What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride?

The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride is Cl.NC(=O)[C@H](CCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)c2ccccc12)NCCCN(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.

What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride?

The InChIKey is PVEWOWMGZAFVKK-CIOXBAHESA-N. The full InChI is InChI=1S/C39H61ClN10O12.ClH/c40-34-36(42)48-35(41)29(47-34)38(62)49-39(44)46-13-4-3-6-20-9-10-21(23-8-2-1-7-22(20)23)11-12-24(37(43)61)45-14-5-15-50(16-25(53)30(57)32(59)27(55)18-51)17-26(54)31(58)33(60)28(56)19-52;/h1-2,7-10,24-28,30-33,45,51-60H,3-6,11-19H2,(H2,43,61)(H4,41,42,48)(H3,44,46,49,62);1H/t24-,25-,26-,27+,28+,30+,31+,32+,33+;/m0./s1.

What are the key properties of 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride?

3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride has a molecular weight of 933.89 g/mol, XLogP of -4.12, 27 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-N-[N'-[4-[4-[(3S)-4-amino-3-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride is sourced from PubChem (CID 90219407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).