N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide

C33H43ClN6O5 — CID 58100118

IUPACN-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide
SMILES[H]/N=C(\CCCCCc1ccc(OCCCC(C)CC[C@H](O)c2ccc(O)c(NC=O)c2)cc1)CC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C33H43ClN6O5/c1-21(9-15-27(42)23-12-16-28(43)26(18-23)38-20-41)6-5-17-45-25-13-10-22(11-14-25)7-3-2-4-8-24(35)19-29(44)30-32(36)40-33(37)31(34)39-30/h10-14,16,18,20-21,27,35,42-43H,2-9,15,17,19H2,1H3,(H,38,41)(H4,36,37,40)/b35-24+/t21?,27-/m0/s1
InChIKeyYCGOPNLQLHVXOR-GUOIQNJYSA-N
MW639.20 g/mol
LogP6.27
Rot. Bonds20

About N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide

N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide (PubChem CID 58100118) has the molecular formula C33H43ClN6O5 and a molecular weight of 639.20 g/mol. Its IUPAC name is N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide
PubChem CID58100118
Molecular FormulaC33H43ClN6O5
Molecular Weight639.20 g/mol
Exact Mass638.30
IUPAC NameN-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide
SMILES[H]/N=C(\CCCCCc1ccc(OCCCC(C)CC[C@H](O)c2ccc(O)c(NC=O)c2)cc1)CC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C33H43ClN6O5/c1-21(9-15-27(42)23-12-16-28(43)26(18-23)38-20-41)6-5-17-45-25-13-10-22(11-14-25)7-3-2-4-8-24(35)19-29(44)30-32(36)40-33(37)31(34)39-30/h10-14,16,18,20-21,27,35,42-43H,2-9,15,17,19H2,1H3,(H,38,41)(H4,36,37,40)/b35-24+/t21?,27-/m0/s1
InChIKeyYCGOPNLQLHVXOR-GUOIQNJYSA-N
XLogP6.27
TPSA197.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.20
LogP ≤ 56.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide?
The IUPAC name of N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide (CID 58100118) is N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide.
What is the SMILES notation for N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide?
The canonical SMILES for N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide is [H]/N=C(\CCCCCc1ccc(OCCCC(C)CC[C@H](O)c2ccc(O)c(NC=O)c2)cc1)CC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide?
The InChIKey is YCGOPNLQLHVXOR-GUOIQNJYSA-N. The full InChI is InChI=1S/C33H43ClN6O5/c1-21(9-15-27(42)23-12-16-28(43)26(18-23)38-20-41)6-5-17-45-25-13-10-22(11-14-25)7-3-2-4-8-24(35)19-29(44)30-32(36)40-33(37)31(34)39-30/h10-14,16,18,20-21,27,35,42-43H,2-9,15,17,19H2,1H3,(H,38,41)(H4,36,37,40)/b35-24+/t21?,27-/m0/s1.
What are the key properties of N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide?
N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide has a molecular weight of 639.20 g/mol, XLogP of 6.27, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-7-[4-[8-(3,5-diamino-6-chloropyrazin-2-yl)-6-imino-8-oxooctyl]phenoxy]-1-hydroxy-4-methylheptyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 58100118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).