3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C31H49ClN8O5S — CID 58387231

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@H](CCCC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)CC[C@H](O)c1ccc(O)c(CS(C)(=O)=O)c1
InChIInChI=1S/C31H49ClN8O5S/c1-20(8-10-24(41)22-9-11-25(42)23(18-22)19-46(2,44)45)6-5-7-21-12-16-40(17-13-21)15-4-3-14-36-31(35)39-30(43)26-28(33)38-29(34)27(32)37-26/h9,11,18,20-21,24,41-42H,3-8,10,12-17,19H2,1-2H3,(H4,33,34,38)(H3,35,36,39,43)/t20-,24+/m1/s1
InChIKeyOEYHYKPVRVGYQI-YKSBVNFPSA-N
MW681.30 g/mol
LogP3.40
Rot. Bonds16

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58387231) has the molecular formula C31H49ClN8O5S and a molecular weight of 681.30 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID58387231
Molecular FormulaC31H49ClN8O5S
Molecular Weight681.30 g/mol
Exact Mass680.32
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@H](CCCC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)CC[C@H](O)c1ccc(O)c(CS(C)(=O)=O)c1
InChIInChI=1S/C31H49ClN8O5S/c1-20(8-10-24(41)22-9-11-25(42)23(18-22)19-46(2,44)45)6-5-7-21-12-16-40(17-13-21)15-4-3-14-36-31(35)39-30(43)26-28(33)38-29(34)27(32)37-26/h9,11,18,20-21,24,41-42H,3-8,10,12-17,19H2,1-2H3,(H4,33,34,38)(H3,35,36,39,43)/t20-,24+/m1/s1
InChIKeyOEYHYKPVRVGYQI-YKSBVNFPSA-N
XLogP3.40
TPSA223.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.30
LogP ≤ 53.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58387231) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@H](CCCC1CCN(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)CC1)CC[C@H](O)c1ccc(O)c(CS(C)(=O)=O)c1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is OEYHYKPVRVGYQI-YKSBVNFPSA-N. The full InChI is InChI=1S/C31H49ClN8O5S/c1-20(8-10-24(41)22-9-11-25(42)23(18-22)19-46(2,44)45)6-5-7-21-12-16-40(17-13-21)15-4-3-14-36-31(35)39-30(43)26-28(33)38-29(34)27(32)37-26/h9,11,18,20-21,24,41-42H,3-8,10,12-17,19H2,1-2H3,(H4,33,34,38)(H3,35,36,39,43)/t20-,24+/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 681.30 g/mol, XLogP of 3.40, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(methylsulfonylmethyl)phenyl]-4-methylheptyl]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58387231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).