(7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone

C31H42N6O7 — CID 138807943

IUPAC(7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(COC)o2)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O
InChIInChI=1S/C31H42N6O7/c1-4-20(2)27-29(40)33-14-7-17-37-24-18-21(9-11-23(24)34-31(37)42)28(39)32-13-6-16-36(15-5-8-26(38)35-27)30(41)25-12-10-22(44-25)19-43-3/h9-12,18,20,27H,4-8,13-17,19H2,1-3H3,(H,32,39)(H,33,40)(H,34,42)(H,35,38)/t20-,27-/m0/s1
InChIKeyNCMLNAUAQJIXDQ-DCFHFQCYSA-N
MW610.71 g/mol
LogP2.16
Rot. Bonds5

About (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone

(7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone (PubChem CID 138807943) has the molecular formula C31H42N6O7 and a molecular weight of 610.71 g/mol. Its IUPAC name is (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone.

Molecular Properties

Compound Name(7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
PubChem CID138807943
Molecular FormulaC31H42N6O7
Molecular Weight610.71 g/mol
Exact Mass610.31
IUPAC Name(7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(COC)o2)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O
InChIInChI=1S/C31H42N6O7/c1-4-20(2)27-29(40)33-14-7-17-37-24-18-21(9-11-23(24)34-31(37)42)28(39)32-13-6-16-36(15-5-8-26(38)35-27)30(41)25-12-10-22(44-25)19-43-3/h9-12,18,20,27H,4-8,13-17,19H2,1-3H3,(H,32,39)(H,33,40)(H,34,42)(H,35,38)/t20-,27-/m0/s1
InChIKeyNCMLNAUAQJIXDQ-DCFHFQCYSA-N
XLogP2.16
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.71
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone with MolForge

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Related Compounds

(7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138806179
(7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138808549
(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138807075
[5-(methoxymethyl)furan-2-yl]-[(3R)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]methanone
CID 95850835
(8S,15S)-15-benzyl-8-[(2S)-butan-2-yl]-21-methoxy-2-oxa-6,9,13,16-tetrazabicyclo[16.3.1]docosa-1(21),18(22),19-triene-7,10,14,17-tetrone
CID 138807714
1-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 78852997
ethyl 4-[5-(methoxymethyl)furan-2-carbonyl]piperazine-1-carboxylate
CID 78833666
(14S,17R)-14-[(2S)-butan-2-yl]-8-(3,5-difluoropyridine-2-carbonyl)-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137338332
[5-(methoxymethyl)furan-2-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488456
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(methoxymethyl)furan-2-yl]methanone
CID 119635590
N-[4-[(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-3,12,15-trioxo-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-8-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 137343295
N-[1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 78867540

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The IUPAC name of (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone (CID 138807943) is (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone.
What is the SMILES notation for (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The canonical SMILES for (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2ccc(COC)o2)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O.
What is the InChIKey of (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The InChIKey is NCMLNAUAQJIXDQ-DCFHFQCYSA-N. The full InChI is InChI=1S/C31H42N6O7/c1-4-20(2)27-29(40)33-14-7-17-37-24-18-21(9-11-23(24)34-31(37)42)28(39)32-13-6-16-36(15-5-8-26(38)35-27)30(41)25-12-10-22(44-25)19-43-3/h9-12,18,20,27H,4-8,13-17,19H2,1-3H3,(H,32,39)(H,33,40)(H,34,42)(H,35,38)/t20-,27-/m0/s1.
What are the key properties of (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
(7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone has a molecular weight of 610.71 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone is sourced from PubChem (CID 138807943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).