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

C39H61ClN10O7 — CID 90216693

IUPAC3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCCCN(CCCN[C@H](CCc1ccc(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
InChIInChI=1S/C39H61ClN10O7/c1-2-3-4-9-20-50(22-29(52)32(54)33(55)30(53)23-51)21-10-19-45-28(37(43)56)17-16-25-15-14-24(26-12-5-6-13-27(25)26)11-7-8-18-46-39(44)49-38(57)31-35(41)48-36(42)34(40)47-31/h5-6,12-15,28-30,32-33,45,51-55H,2-4,7-11,16-23H2,1H3,(H2,43,56)(H4,41,42,48)(H3,44,46,49,57)/t28-,29-,30+,32+,33+/m1/s1
InChIKeyZYUYQADCYFURBN-ZTWUEOBVSA-N
MW817.43 g/mol
LogP0.60
Rot. Bonds26

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

3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 90216693) has the molecular formula C39H61ClN10O7 and a molecular weight of 817.43 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID90216693
Molecular FormulaC39H61ClN10O7
Molecular Weight817.43 g/mol
Exact Mass816.44
IUPAC Name3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCCCCCCN(CCCN[C@H](CCc1ccc(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
InChIInChI=1S/C39H61ClN10O7/c1-2-3-4-9-20-50(22-29(52)32(54)33(55)30(53)23-51)21-10-19-45-28(37(43)56)17-16-25-15-14-24(26-12-5-6-13-27(25)26)11-7-8-18-46-39(44)49-38(57)31-35(41)48-36(42)34(40)47-31/h5-6,12-15,28-30,32-33,45,51-55H,2-4,7-11,16-23H2,1H3,(H2,43,56)(H4,41,42,48)(H3,44,46,49,57)/t28-,29-,30+,32+,33+/m1/s1
InChIKeyZYUYQADCYFURBN-ZTWUEOBVSA-N
XLogP0.60
TPSA304.81 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.43
LogP ≤ 50.60
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-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]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-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 90216693) is 3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CCCCCCN(CCCN[C@H](CCc1ccc(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-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is ZYUYQADCYFURBN-ZTWUEOBVSA-N. The full InChI is InChI=1S/C39H61ClN10O7/c1-2-3-4-9-20-50(22-29(52)32(54)33(55)30(53)23-51)21-10-19-45-28(37(43)56)17-16-25-15-14-24(26-12-5-6-13-27(25)26)11-7-8-18-46-39(44)49-38(57)31-35(41)48-36(42)34(40)47-31/h5-6,12-15,28-30,32-33,45,51-55H,2-4,7-11,16-23H2,1H3,(H2,43,56)(H4,41,42,48)(H3,44,46,49,57)/t28-,29-,30+,32+,33+/m1/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 817.43 g/mol, XLogP of 0.60, 26 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-[(3R)-4-amino-3-[3-[hexyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]propylamino]-4-oxobutyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 90216693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).