5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile

C26H32N6O5 — CID 169422516

IUPAC5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESCc1ccc2cc1CCCNC(=O)CN(C(=O)c1cc(C#N)c[nH]1)C[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C26H32N6O5/c1-15-6-7-20-10-19(15)5-4-8-28-22(34)14-32(26(37)21-9-18(11-27)12-29-21)13-16(2)30-25(36)23(17(3)33)31-24(20)35/h6-7,9-10,12,16-17,23,29,33H,4-5,8,13-14H2,1-3H3,(H,28,34)(H,30,36)(H,31,35)/t16-,17-,23+/m1/s1
InChIKeyQDLOCISQEGRPNB-QZMQVMSPSA-N
MW508.58 g/mol
LogP0.38
Rot. Bonds2

About 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile

5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 169422516) has the molecular formula C26H32N6O5 and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID169422516
Molecular FormulaC26H32N6O5
Molecular Weight508.58 g/mol
Exact Mass508.24
IUPAC Name5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESCc1ccc2cc1CCCNC(=O)CN(C(=O)c1cc(C#N)c[nH]1)C[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC2=O
InChIInChI=1S/C26H32N6O5/c1-15-6-7-20-10-19(15)5-4-8-28-22(34)14-32(26(37)21-9-18(11-27)12-29-21)13-16(2)30-25(36)23(17(3)33)31-24(20)35/h6-7,9-10,12,16-17,23,29,33H,4-5,8,13-14H2,1-3H3,(H,28,34)(H,30,36)(H,31,35)/t16-,17-,23+/m1/s1
InChIKeyQDLOCISQEGRPNB-QZMQVMSPSA-N
XLogP0.38
TPSA167.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile with MolForge

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Related Compounds

methyl 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-trien-9-yl]-5-oxopentanoate
CID 169421168
(4S,7R)-9-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-2,5,11-trione
CID 169411083
5-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradecane-4-carbonyl)-1H-pyrrole-3-carbonitrile
CID 155917137
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(1H-pyrazole-4-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154566275
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154818392
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-1H-pyrrole-3-carbonitrile
CID 71861409
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[2-(4-phenylphenyl)acetyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154816849
(13S)-13-[(1R)-1-hydroxyethyl]-19-methyl-8-[3-(1,2,4-triazol-4-yl)benzoyl]-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154817281
(13S)-8-[2-(1,3-benzodioxol-5-yl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154816714
(13S)-8-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154818072
(13S)-8-[2-(3,4-difluorophenyl)acetyl]-13-[(1R)-1-hydroxyethyl]-19-methyl-2-oxa-5,8,11,14-tetrazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-6,12,15-trione
CID 154822589
5-[(4R)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carbonitrile
CID 124608338

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile (CID 169422516) is 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile is Cc1ccc2cc1CCCNC(=O)CN(C(=O)c1cc(C#N)c[nH]1)C[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC2=O.
What is the InChIKey of 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is QDLOCISQEGRPNB-QZMQVMSPSA-N. The full InChI is InChI=1S/C26H32N6O5/c1-15-6-7-20-10-19(15)5-4-8-28-22(34)14-32(26(37)21-9-18(11-27)12-29-21)13-16(2)30-25(36)23(17(3)33)31-24(20)35/h6-7,9-10,12,16-17,23,29,33H,4-5,8,13-14H2,1-3H3,(H,28,34)(H,30,36)(H,31,35)/t16-,17-,23+/m1/s1.
What are the key properties of 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 508.58 g/mol, XLogP of 0.38, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,7R)-4-[(1R)-1-hydroxyethyl]-7,17-dimethyl-2,5,11-trioxo-3,6,9,12-tetrazabicyclo[14.3.1]icosa-1(20),16,18-triene-9-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 169422516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).